methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H41N5O8S — CID 58594116

IUPACmethyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](COc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C32H41N5O8S/c1-6-20-16-32(20,29(40)36-46(42,43)21-11-12-21)35-27(38)24-15-19(18-45-25-13-14-33-23-10-8-7-9-22(23)25)17-37(24)28(39)26(31(2,3)4)34-30(41)44-5/h6-10,13-14,19-21,24,26H,1,11-12,15-18H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,20?,24+,26-,32-/m1/s1
InChIKeyJNNUFLPHTVKBCK-MKTQAHGJSA-N
MW655.77 g/mol
LogP2.27
Rot. Bonds11

About methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58594116) has the molecular formula C32H41N5O8S and a molecular weight of 655.77 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58594116
Molecular FormulaC32H41N5O8S
Molecular Weight655.77 g/mol
Exact Mass655.27
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](COc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C32H41N5O8S/c1-6-20-16-32(20,29(40)36-46(42,43)21-11-12-21)35-27(38)24-15-19(18-45-25-13-14-33-23-10-8-7-9-22(23)25)17-37(24)28(39)26(31(2,3)4)34-30(41)44-5/h6-10,13-14,19-21,24,26H,1,11-12,15-18H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,20?,24+,26-,32-/m1/s1
InChIKeyJNNUFLPHTVKBCK-MKTQAHGJSA-N
XLogP2.27
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.77
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595436
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593974
(2-methoxyphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593607
1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
CID 22250190
phenyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082466
methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89139230
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595647
2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595232
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 147357439
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595557
(4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593827
trans-(1R,2S)-1-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 508170

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58594116) is methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](COc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JNNUFLPHTVKBCK-MKTQAHGJSA-N. The full InChI is InChI=1S/C32H41N5O8S/c1-6-20-16-32(20,29(40)36-46(42,43)21-11-12-21)35-27(38)24-15-19(18-45-25-13-14-33-23-10-8-7-9-22(23)25)17-37(24)28(39)26(31(2,3)4)34-30(41)44-5/h6-10,13-14,19-21,24,26H,1,11-12,15-18H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,20?,24+,26-,32-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 655.77 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58594116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).