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NoxA1ds

CAT: 0127-OR1067147-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1067147-03Size:25 mg
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CAS Number
1435893-78-9
Purity
98%
Smiles
CC(C)[C@@H](C(N)=O)NC([C@H](CCCCN)NC([C@H](C)NC([C@H](CCCCN)NC(CNC([C@H](CC(C)C)NC([C@H](C)NC([C@@H](NC([C@@H](NC([C@H]1N(C([C@H](CCC(O)=O)N)=O)CCC1)=O)C(C)C)=O)CC(O)=O)=O)=O)=O)=O)=O)=O)=O

Chemical Information

NoxA1ds
CAS Number1435893-78-9
PubChem CID121513898
IUPAC Name(4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Molecular FormulaC50H88N14O15
Molecular Weight1125.3
XLogP-7.2
Topological Polar Surface Area478
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count37
Heavy Atom Count79
Formal Charge0
Complexity2130
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C50H88N14O15/c1-25(2)22-33(44(73)55-24-36(65)58-31(14-9-11-19-51)45(74)56-28(7)42(71)59-32(15-10-12-20-52)46(75)62-39(26(3)4)41(54)70)60-43(72)29(8)57-47(76)34(23-38(68)69)61-49(78)40(27(5)6)63-48(77)35-16-13-21-64(35)50(79)30(53)17-18-37(66)67/h25-35,39-40H,9-24,51-53H2,1-8H3,(H2,54,70)(H,55,73)(H,56,74)(H,57,76)(H,58,65)(H,59,71)(H,60,72)(H,61,78)(H,62,75)(H,63,77)(H,66,67)(H,68,69)/t28-,29-,30-,31-,32-,33-,34-,35-,39-,40-/m0/s1
InChIKey
DHBOJLLJKHKZGT-XTGVMIFDSA-N
Chemical Structure
2D Structure
2D structure of NoxA1ds
CAS: 1435893-78-9
CID: 121513898
Formula: C50H88N14O15
MW: 1125.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1125.3
XLogP3-7.2
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count37
Exact Mass1124.65535816
Monoisotopic Mass1124.65535816
Topological Polar Surface Area478 Ų
Heavy Atom Count79
Formal Charge0
Complexity2130
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

Alternative Products

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BA8039-1NoxA1ds
T75949-01NoxA1ds TFA
HY-P1435ANoxA1ds (TFA)
TP1886L1-01NoxA1ds acetate (1435893-78-9 free base)

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