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MC-VC-PAB-PNP

CAT: 0244-S6832-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0244-S6832-5mgSize:5 mg
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CAS Number
159857-81-5

Chemical Information

N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-((((4-nitrophenoxy)carbonyl)oxy)methyl)phenyl)-L-ornithinamide
CAS Number159857-81-5
PubChem CID57587849
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular FormulaC35H43N7O11
Molecular Weight737.8
XLogP2.4
Topological Polar Surface Area261
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count21
Heavy Atom Count53
Formal Charge0
Complexity1320
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCCCN3C(=O)C=CC3=O
InChI
InChI=1S/C35H43N7O11/c1-22(2)31(40-28(43)8-4-3-5-20-41-29(44)17-18-30(41)45)33(47)39-27(7-6-19-37-34(36)48)32(46)38-24-11-9-23(10-12-24)21-52-35(49)53-26-15-13-25(14-16-26)42(50)51/h9-18,22,27,31H,3-8,19-21H2,1-2H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,48)/t27-,31-/m0/s1
InChIKey
HYSPJPGXSALJRR-DHIFEGFHSA-N
Chemical Structure
2D Structure
2D structure of N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-((((4-nitrophenoxy)carbonyl)oxy)methyl)phenyl)-L-ornithinamide
CAS: 159857-81-5
CID: 57587849
Formula: C35H43N7O11
MW: 737.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight737.8
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count21
Exact Mass737.30205521
Monoisotopic Mass737.30205521
Topological Polar Surface Area261 Ų
Heavy Atom Count53
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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