(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

C63H87ClN8O21 — CID 157087795

IUPAC(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
SMILESC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OC.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(=O)OC.CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)O.Cl
InChIInChI=1S/C31H40N4O10.C19H21N3O7.C12H21NO4.CH4.ClH/c1-6-19-16-31(19,28(39)43-5)33-25(36)23-15-22(44-27(38)18-11-13-20(14-12-18)35(41)42)17-34(23)26(37)24(30(2,3)4)32-29(40)45-21-9-7-8-10-21;1-3-12-9-19(12,18(25)28-2)21-16(23)15-8-14(10-20-15)29-17(24)11-4-6-13(7-5-11)22(26)27;1-12(2,3)9(10(14)15)13-11(16)17-8-6-4-5-7-8;;/h6,11-14,19,21-24H,1,7-10,15-17H2,2-5H3,(H,32,40)(H,33,36);3-7,12,14-15,20H,1,8-10H2,2H3,(H,21,23);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);1H4;1H/t19-,22+,23+,24-,31-;12-,14+,15+,19-;9-;;/m111../s1
InChIKeyRFTTWIJFQFTXKG-LQHQDUCRSA-N
MW1327.88 g/mol
LogP6.97
Rot. Bonds20

About (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

(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 (PubChem CID 157087795) has the molecular formula C63H87ClN8O21 and a molecular weight of 1327.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157087795
Molecular FormulaC63H87ClN8O21
Molecular Weight1327.88 g/mol
Exact Mass1326.57
IUPAC Name(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
SMILESC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OC.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(=O)OC.CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)O.Cl
InChIInChI=1S/C31H40N4O10.C19H21N3O7.C12H21NO4.CH4.ClH/c1-6-19-16-31(19,28(39)43-5)33-25(36)23-15-22(44-27(38)18-11-13-20(14-12-18)35(41)42)17-34(23)26(37)24(30(2,3)4)32-29(40)45-21-9-7-8-10-21;1-3-12-9-19(12,18(25)28-2)21-16(23)15-8-14(10-20-15)29-17(24)11-4-6-13(7-5-11)22(26)27;1-12(2,3)9(10(14)15)13-11(16)17-8-6-4-5-7-8;;/h6,11-14,19,21-24H,1,7-10,15-17H2,2-5H3,(H,32,40)(H,33,36);3-7,12,14-15,20H,1,8-10H2,2H3,(H,21,23);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);1H4;1H/t19-,22+,23+,24-,31-;12-,14+,15+,19-;9-;;/m111../s1
InChIKeyRFTTWIJFQFTXKG-LQHQDUCRSA-N
XLogP6.97
TPSA395.98 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.88
LogP ≤ 56.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 59104339
[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 70339706
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
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 159150192
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
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;N-methylhex-5-en-1-amine
CID 162046696
4-[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7,8-dimethylquinoline-2-carboxylic acid
CID 58078427
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 59165437
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-quinolin-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68618495
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 58755668

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OC.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(=O)OC.CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)O.Cl.
What is the InChIKey of (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?
The InChIKey is RFTTWIJFQFTXKG-LQHQDUCRSA-N. The full InChI is InChI=1S/C31H40N4O10.C19H21N3O7.C12H21NO4.CH4.ClH/c1-6-19-16-31(19,28(39)43-5)33-25(36)23-15-22(44-27(38)18-11-13-20(14-12-18)35(41)42)17-34(23)26(37)24(30(2,3)4)32-29(40)45-21-9-7-8-10-21;1-3-12-9-19(12,18(25)28-2)21-16(23)15-8-14(10-20-15)29-17(24)11-4-6-13(7-5-11)22(26)27;1-12(2,3)9(10(14)15)13-11(16)17-8-6-4-5-7-8;;/h6,11-14,19,21-24H,1,7-10,15-17H2,2-5H3,(H,32,40)(H,33,36);3-7,12,14-15,20H,1,8-10H2,2H3,(H,21,23);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);1H4;1H/t19-,22+,23+,24-,31-;12-,14+,15+,19-;9-;;/m111../s1.
What are the key properties of (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?
(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 has a molecular weight of 1327.88 g/mol, XLogP of 6.97, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157087795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).