cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H48N8O8S — CID 46182018

IUPACcyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2nnc(-c3ccc(OC)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)CC(C)C
InChIInChI=1S/C34H48N8O8S/c1-8-22-17-34(22,31(45)39-51(47,48)19-20(2)3)36-29(43)26-16-23(42-38-28(37-40-42)21-12-14-24(49-7)15-13-21)18-41(26)30(44)27(33(4,5)6)35-32(46)50-25-10-9-11-25/h8,12-15,20,22-23,25-27H,1,9-11,16-19H2,2-7H3,(H,35,46)(H,36,43)(H,39,45)/t22-,23-,26+,27-,34-/m1/s1
InChIKeyIACMBAGTHRINEL-SBJVOCNUSA-N
MW728.87 g/mol
LogP2.35
Rot. Bonds13

About cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 46182018) has the molecular formula C34H48N8O8S and a molecular weight of 728.87 g/mol. Its IUPAC name is cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID46182018
Molecular FormulaC34H48N8O8S
Molecular Weight728.87 g/mol
Exact Mass728.33
IUPAC Namecyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2nnc(-c3ccc(OC)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)CC(C)C
InChIInChI=1S/C34H48N8O8S/c1-8-22-17-34(22,31(45)39-51(47,48)19-20(2)3)36-29(43)26-16-23(42-38-28(37-40-42)21-12-14-24(49-7)15-13-21)18-41(26)30(44)27(33(4,5)6)35-32(46)50-25-10-9-11-25/h8,12-15,20,22-23,25-27H,1,9-11,16-19H2,2-7H3,(H,35,46)(H,36,43)(H,39,45)/t22-,23-,26+,27-,34-/m1/s1
InChIKeyIACMBAGTHRINEL-SBJVOCNUSA-N
XLogP2.35
TPSA203.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.87
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

3,3,3-trifluoropropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 46182185
pyrazin-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 46182227
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(4-ethoxyphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809679
cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24809532
1-[[4-[5-(3-bromophenyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809567
1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809600
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134693823
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71727636
cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24969563
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
CID 59781460
cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86574746
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809639

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 46182018) is cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2nnc(-c3ccc(OC)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)CC(C)C.
What is the InChIKey of cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IACMBAGTHRINEL-SBJVOCNUSA-N. The full InChI is InChI=1S/C34H48N8O8S/c1-8-22-17-34(22,31(45)39-51(47,48)19-20(2)3)36-29(43)26-16-23(42-38-28(37-40-42)21-12-14-24(49-7)15-13-21)18-41(26)30(44)27(33(4,5)6)35-32(46)50-25-10-9-11-25/h8,12-15,20,22-23,25-27H,1,9-11,16-19H2,2-7H3,(H,35,46)(H,36,43)(H,39,45)/t22-,23-,26+,27-,34-/m1/s1.
What are the key properties of cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 728.87 g/mol, XLogP of 2.35, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2-methylpropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)tetrazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46182018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).