1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide

C40H49FN6O7S — CID 142738293

IUPAC1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](c2cccc3c4ccccc4n(C(N)=O)c23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H49FN6O7S/c1-5-24-20-40(24,37(51)44-55(53,54)26-15-16-26)43-35(49)32-18-23(27-12-8-13-29-28-11-6-7-14-31(28)47(34(27)29)38(42)52)21-46(32)36(50)30(39(2,3)4)19-33(48)45-17-9-10-25(41)22-45/h5-8,11-14,23-26,30,32H,1,9-10,15-22H2,2-4H3,(H2,42,52)(H,43,49)(H,44,51)/t23-,24+,25?,30+,32-,40+/m0/s1
InChIKeyVOQIMOFWSGQQBX-CQRMZUKGSA-N
MW776.93 g/mol
LogP4.09
Rot. Bonds10

About 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide

1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide (PubChem CID 142738293) has the molecular formula C40H49FN6O7S and a molecular weight of 776.93 g/mol. Its IUPAC name is 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide.

Molecular Properties

Compound Name1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
PubChem CID142738293
Molecular FormulaC40H49FN6O7S
Molecular Weight776.93 g/mol
Exact Mass776.34
IUPAC Name1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](c2cccc3c4ccccc4n(C(N)=O)c23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H49FN6O7S/c1-5-24-20-40(24,37(51)44-55(53,54)26-15-16-26)43-35(49)32-18-23(27-12-8-13-29-28-11-6-7-14-31(28)47(34(27)29)38(42)52)21-46(32)36(50)30(39(2,3)4)19-33(48)45-17-9-10-25(41)22-45/h5-8,11-14,23-26,30,32H,1,9-10,15-22H2,2-4H3,(H2,42,52)(H,43,49)(H,44,51)/t23-,24+,25?,30+,32-,40+/m0/s1
InChIKeyVOQIMOFWSGQQBX-CQRMZUKGSA-N
XLogP4.09
TPSA180.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.93
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide with MolForge

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Related Compounds

N-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide
CID 59450869
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
CID 59450707
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] phenoxazine-10-carboxylate
CID 59450847
N-[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]-2-phenylquinoline-4-carboxamide
CID 59450862
N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
CID 158188981
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(6-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450753
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450691
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788
cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 161047901
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 46239286
(2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide
CID 59450775

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?
The IUPAC name of 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide (CID 142738293) is 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide.
What is the SMILES notation for 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?
The canonical SMILES for 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](c2cccc3c4ccccc4n(C(N)=O)c23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?
The InChIKey is VOQIMOFWSGQQBX-CQRMZUKGSA-N. The full InChI is InChI=1S/C40H49FN6O7S/c1-5-24-20-40(24,37(51)44-55(53,54)26-15-16-26)43-35(49)32-18-23(27-12-8-13-29-28-11-6-7-14-31(28)47(34(27)29)38(42)52)21-46(32)36(50)30(39(2,3)4)19-33(48)45-17-9-10-25(41)22-45/h5-8,11-14,23-26,30,32H,1,9-10,15-22H2,2-4H3,(H2,42,52)(H,43,49)(H,44,51)/t23-,24+,25?,30+,32-,40+/m0/s1.
What are the key properties of 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?
1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide has a molecular weight of 776.93 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide is sourced from PubChem (CID 142738293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).