tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H48N4O7S — CID 143195944

IUPACtert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H48N4O7S/c1-10-22-19-32(22,28(39)35-44(41,42)23-14-12-11-13-15-23)34-26(37)24-21(18-20(2)3)16-17-36(24)27(38)25(30(4,5)6)33-29(40)43-31(7,8)9/h10-15,20-22,24-25H,1,16-19H2,2-9H3,(H,33,40)(H,34,37)(H,35,39)/t21-,22?,24+,25?,32-/m1/s1
InChIKeyNFJAVNFXIBLXLI-CBCQDVJSSA-N
MW632.82 g/mol
LogP3.76
Rot. Bonds10

About tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143195944) has the molecular formula C32H48N4O7S and a molecular weight of 632.82 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID143195944
Molecular FormulaC32H48N4O7S
Molecular Weight632.82 g/mol
Exact Mass632.32
IUPAC Nametert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H48N4O7S/c1-10-22-19-32(22,28(39)35-44(41,42)23-14-12-11-13-15-23)34-26(37)24-21(18-20(2)3)16-17-36(24)27(38)25(30(4,5)6)33-29(40)43-31(7,8)9/h10-15,20-22,24-25H,1,16-19H2,2-9H3,(H,33,40)(H,34,37)(H,35,39)/t21-,22?,24+,25?,32-/m1/s1
InChIKeyNFJAVNFXIBLXLI-CBCQDVJSSA-N
XLogP3.76
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.82
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123521416
trans-(1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163645238
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58771790
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766440
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58771798
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-(benzenesulfonylcarbamoyl)cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59423380
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950256
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20769349
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082557
tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665629
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-phenylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10395296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143195944) is tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NFJAVNFXIBLXLI-CBCQDVJSSA-N. The full InChI is InChI=1S/C32H48N4O7S/c1-10-22-19-32(22,28(39)35-44(41,42)23-14-12-11-13-15-23)34-26(37)24-21(18-20(2)3)16-17-36(24)27(38)25(30(4,5)6)33-29(40)43-31(7,8)9/h10-15,20-22,24-25H,1,16-19H2,2-9H3,(H,33,40)(H,34,37)(H,35,39)/t21-,22?,24+,25?,32-/m1/s1.
What are the key properties of tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 632.82 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143195944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).