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Preprosomatostatin (25-34)

CAT: 0931-TP2469-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2469-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112173-60-1
Bioactivity
Preprosomatostatin (25-34) is a peptide.
Smiles
C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)CCC(N)=O)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[C@H]2N(C([C@@H](NC([C@@H](NC(=O)[C@H]3N(C([C@H](C)N)=O)CCC3)CO)=O)CC(O)=O)=O)CCC2
Molecular Formula
C52H83N17O15
Molecular Weight
1186.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Preprosomatostatin (25-34)
CAS Number112173-60-1
PubChem CID3082635
IUPAC Name(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC52H83N17O15
Molecular Weight1186.3
XLogP-7.2
Topological Polar Surface Area537
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count35
Heavy Atom Count84
Formal Charge0
Complexity2380
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N
InChI
InChI=1S/C52H83N17O15/c1-27(2)23-33(44(77)61-30(13-7-19-59-51(55)56)41(74)62-32(17-18-39(54)71)43(76)66-35(50(83)84)24-29-11-5-4-6-12-29)64-42(75)31(14-8-20-60-52(57)58)63-46(79)38-16-10-22-69(38)49(82)34(25-40(72)73)65-45(78)36(26-70)67-47(80)37-15-9-21-68(37)48(81)28(3)53/h4-6,11-12,27-28,30-38,70H,7-10,13-26,53H2,1-3H3,(H2,54,71)(H,61,77)(H,62,74)(H,63,79)(H,64,75)(H,65,78)(H,66,76)(H,67,80)(H,72,73)(H,83,84)(H4,55,56,59)(H4,57,58,60)/t28-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
ADCBSVIQBANETM-ZAHNMYRBSA-N
Chemical Structure
2D Structure
2D structure of Preprosomatostatin (25-34)
CAS: 112173-60-1
CID: 3082635
Formula: C52H83N17O15
MW: 1186.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1186.3
XLogP3-7.2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count35
Exact Mass1185.62545501
Monoisotopic Mass1185.62545501
Topological Polar Surface Area537 Ų
Heavy Atom Count84
Formal Charge0
Complexity2380
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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