[(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate

C40H53N5O10S — CID 101457119

IUPAC[(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](O)[C@H](C)/C=C/c2ccccc2)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)N(CC#N)S(=O)(=O)CCCC(N)=O)cc1
InChIInChI=1S/C40H53N5O10S/c1-28(2)26-35(40(51)45(24-22-41)56(52,53)25-9-13-36(42)47)55-38(49)21-23-43-39(50)33(27-31-17-19-32(54-4)20-18-31)44-37(48)14-8-12-34(46)29(3)15-16-30-10-6-5-7-11-30/h5-8,10-11,14-20,28-29,33-35,46H,9,12-13,21,23-27H2,1-4H3,(H2,42,47)(H,43,50)(H,44,48)/b14-8+,16-15+/t29-,33-,34+,35+/m1/s1
InChIKeyMYJADRBLLITREM-SDUGHYDRSA-N
MW795.96 g/mol
LogP2.79
Rot. Bonds24

About [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate

[(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate (PubChem CID 101457119) has the molecular formula C40H53N5O10S and a molecular weight of 795.96 g/mol. Its IUPAC name is [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate
PubChem CID101457119
Molecular FormulaC40H53N5O10S
Molecular Weight795.96 g/mol
Exact Mass795.35
IUPAC Name[(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](O)[C@H](C)/C=C/c2ccccc2)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)N(CC#N)S(=O)(=O)CCCC(N)=O)cc1
InChIInChI=1S/C40H53N5O10S/c1-28(2)26-35(40(51)45(24-22-41)56(52,53)25-9-13-36(42)47)55-38(49)21-23-43-39(50)33(27-31-17-19-32(54-4)20-18-31)44-37(48)14-8-12-34(46)29(3)15-16-30-10-6-5-7-11-30/h5-8,10-11,14-20,28-29,33-35,46H,9,12-13,21,23-27H2,1-4H3,(H2,42,47)(H,43,50)(H,44,48)/b14-8+,16-15+/t29-,33-,34+,35+/m1/s1
InChIKeyMYJADRBLLITREM-SDUGHYDRSA-N
XLogP2.79
TPSA235.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.96
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate with MolForge

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Related Compounds

[(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-yl] (2S)-2-[3-[[(2R)-2-[(2-diethoxyphosphorylacetyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyloxy]-4-methylpentanoate
CID 10056796
ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate
CID 59856323
2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate
CID 59936723
(2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid
CID 11802887
[(2S)-1-(2-acetamidoethylsulfanyl)-4-methyl-1-oxopentan-2-yl] 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-(1-methylpyrazol-4-yl)octa-2,7-dienoyl]amino]propanoyl]amino]-2,2-dimethylpropanoate
CID 175776151
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 644336
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
CID 10555628
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?
The IUPAC name of [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate (CID 101457119) is [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?
The canonical SMILES for [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate is COc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](O)[C@H](C)/C=C/c2ccccc2)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)N(CC#N)S(=O)(=O)CCCC(N)=O)cc1.
What is the InChIKey of [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?
The InChIKey is MYJADRBLLITREM-SDUGHYDRSA-N. The full InChI is InChI=1S/C40H53N5O10S/c1-28(2)26-35(40(51)45(24-22-41)56(52,53)25-9-13-36(42)47)55-38(49)21-23-43-39(50)33(27-31-17-19-32(54-4)20-18-31)44-37(48)14-8-12-34(46)29(3)15-16-30-10-6-5-7-11-30/h5-8,10-11,14-20,28-29,33-35,46H,9,12-13,21,23-27H2,1-4H3,(H2,42,47)(H,43,50)(H,44,48)/b14-8+,16-15+/t29-,33-,34+,35+/m1/s1.
What are the key properties of [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?
[(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate has a molecular weight of 795.96 g/mol, XLogP of 2.79, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-amino-4-oxobutyl)sulfonyl-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl] 3-[[(2R)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 101457119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).