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Pep19-2.5 1mg

CAT: 0628-A23398-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A23398-1Size:1 mg
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CAS Number
1322711-38-5

Chemical Information

H-Gly-Cys-Lys-Lys-Tyr-Arg-Arg-Phe-Arg-Trp-Lys-Phe-Lys-Gly-Lys-Phe-Trp-Phe-Trp-Gly-OH
CAS Number1322711-38-5
PubChem CID53320951
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
Molecular FormulaC135H187N37O22S
Molecular Weight2712.2
XLogP0
Topological Polar Surface Area1000
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count32
Rotatable Bond Count91
Heavy Atom Count195
Formal Charge0
Complexity5810
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CN
InChI
InChI=1S/C135H187N37O22S/c136-58-24-19-46-96(116(178)154-78-114(175)156-97(47-20-25-59-137)118(180)165-106(68-83-36-9-3-10-37-83)129(191)172-111(73-88-77-153-95-45-18-15-42-92(88)95)131(193)169-107(69-84-38-11-4-12-39-84)128(190)170-109(117(179)155-79-115(176)177)71-86-75-151-93-43-16-13-40-90(86)93)158-125(187)104(66-81-32-5-1-6-33-81)166-122(184)100(50-23-28-62-140)161-130(192)110(72-87-76-152-94-44-17-14-41-91(87)94)171-124(186)103(53-31-65-150-135(146)147)163-126(188)105(67-82-34-7-2-8-35-82)167-123(185)102(52-30-64-149-134(144)145)160-120(182)101(51-29-63-148-133(142)143)162-127(189)108(70-85-54-56-89(173)57-55-85)168-121(183)99(49-22-27-61-139)159-119(181)98(48-21-26-60-138)164-132(194)112(80-195)157-113(174)74-141/h1-18,32-45,54-57,75-77,96-112,151-153,173,195H,19-31,46-53,58-74,78-80,136-141H2,(H,154,178)(H,155,179)(H,156,175)(H,157,174)(H,158,187)(H,159,181)(H,160,182)(H,161,192)(H,162,189)(H,163,188)(H,164,194)(H,165,180)(H,166,184)(H,167,185)(H,168,183)(H,169,193)(H,170,190)(H,171,186)(H,172,191)(H,176,177)(H4,142,143,148)(H4,144,145,149)(H4,146,147,150)/t96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m0/s1
InChIKey
LQHLQYARKDEGDR-DEIOCSKMSA-N
Chemical Structure
2D Structure
2D structure of H-Gly-Cys-Lys-Lys-Tyr-Arg-Arg-Phe-Arg-Trp-Lys-Phe-Lys-Gly-Lys-Phe-Trp-Phe-Trp-Gly-OH
CAS: 1322711-38-5
CID: 53320951
Formula: C135H187N37O22S
MW: 2712.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2712.2
XLogP30
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count32
Rotatable Bond Count91
Exact Mass2711.4405668
Monoisotopic Mass2710.4372119
Topological Polar Surface Area1000 Ų
Heavy Atom Count195
Formal Charge0
Complexity5810
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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