methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C25H37N3O6 — CID 163470411

IUPACmethyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CC2C[C@@H]2C1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C25H37N3O6/c1-6-16-13-25(16,22(31)33-5)27-20(29)18-8-7-9-28(18)21(30)19(24(2,3)4)26-23(32)34-17-11-14-10-15(14)12-17/h6,14-19H,1,7-13H2,2-5H3,(H,26,32)(H,27,29)/t14-,15?,16-,17?,18+,19-,25?/m1/s1
InChIKeyBWCBRAAFPYABQU-MUOFNYPFSA-N
MW475.59 g/mol
LogP2.15
Rot. Bonds7

About methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 163470411) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
PubChem CID163470411
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Namemethyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CC2C[C@@H]2C1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C25H37N3O6/c1-6-16-13-25(16,22(31)33-5)27-20(29)18-8-7-9-28(18)21(30)19(24(2,3)4)26-23(32)34-17-11-14-10-15(14)12-17/h6,14-19H,1,7-13H2,2-5H3,(H,26,32)(H,27,29)/t14-,15?,16-,17?,18+,19-,25?/m1/s1
InChIKeyBWCBRAAFPYABQU-MUOFNYPFSA-N
XLogP2.15
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate 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

(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70285068
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70281996
trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 70338905
(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70282084
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate
CID 163616198
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
(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59271655
[(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
[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146985093
[(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid
CID 89210330
[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 134853856

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 163470411) is methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1CC1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CC2C[C@@H]2C1)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is BWCBRAAFPYABQU-MUOFNYPFSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-6-16-13-25(16,22(31)33-5)27-20(29)18-8-7-9-28(18)21(30)19(24(2,3)4)26-23(32)34-17-11-14-10-15(14)12-17/h6,14-19H,1,7-13H2,2-5H3,(H,26,32)(H,27,29)/t14-,15?,16-,17?,18+,19-,25?/m1/s1.
What are the key properties of methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 163470411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).