[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate

C31H40N4O9 — CID 59104339

IUPAC[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(C)=O
InChIInChI=1S/C31H40N4O9/c1-6-20-16-31(20,18(2)36)33-26(37)24-15-23(43-28(39)19-11-13-21(14-12-19)35(41)42)17-34(24)27(38)25(30(3,4)5)32-29(40)44-22-9-7-8-10-22/h6,11-14,20,22-25H,1,7-10,15-17H2,2-5H3,(H,32,40)(H,33,37)/t20-,23+,24+,25-,31+/m1/s1
InChIKeyZOAXEGIGZWUZPR-JIOXPMLASA-N
MW612.68 g/mol
LogP3.45
Rot. Bonds10

About [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate

[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate (PubChem CID 59104339) has the molecular formula C31H40N4O9 and a molecular weight of 612.68 g/mol. Its IUPAC name is [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate
PubChem CID59104339
Molecular FormulaC31H40N4O9
Molecular Weight612.68 g/mol
Exact Mass612.28
IUPAC Name[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(C)=O
InChIInChI=1S/C31H40N4O9/c1-6-20-16-31(20,18(2)36)33-26(37)24-15-23(43-28(39)19-11-13-21(14-12-19)35(41)42)17-34(24)27(38)25(30(3,4)5)32-29(40)44-22-9-7-8-10-22/h6,11-14,20,22-25H,1,7-10,15-17H2,2-5H3,(H,32,40)(H,33,37)/t20-,23+,24+,25-,31+/m1/s1
InChIKeyZOAXEGIGZWUZPR-JIOXPMLASA-N
XLogP3.45
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161054826
(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoic acid;[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;methane;hydrochloride
CID 157087795
tert-butyl 2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 143158318
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 59165437
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-methyl-1-phenylpropylidene)amino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 25008572
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-quinolin-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68618495
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
CID 59781460
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 25263998
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-non-8-enoylpyrrolidin-3-yl] 4-nitrobenzoate
CID 59497221
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 24829036
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59105051

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate (CID 59104339) is [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(C)=O.
What is the InChIKey of [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The InChIKey is ZOAXEGIGZWUZPR-JIOXPMLASA-N. The full InChI is InChI=1S/C31H40N4O9/c1-6-20-16-31(20,18(2)36)33-26(37)24-15-23(43-28(39)19-11-13-21(14-12-19)35(41)42)17-34(24)27(38)25(30(3,4)5)32-29(40)44-22-9-7-8-10-22/h6,11-14,20,22-25H,1,7-10,15-17H2,2-5H3,(H,32,40)(H,33,37)/t20-,23+,24+,25-,31+/m1/s1.
What are the key properties of [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate has a molecular weight of 612.68 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 59104339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).