N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide

C31H38Cl2FN3O4S — CID 58254410

IUPACN-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC[C@](C)(NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H38Cl2FN3O4S/c1-29(2,3)16-24-31(20-10-9-18(32)14-22(20)35-28(31)39)25(19-7-6-8-21(33)26(19)34)27(36-24)23(38)13-17-11-12-30(4,15-17)37-42(5,40)41/h6-10,14,17,24-25,27,36-37H,11-13,15-16H2,1-5H3,(H,35,39)/t17?,24-,25+,27+,30+,31+/m1/s1
InChIKeyJUANEYAXNRQSGV-UFDQBSMUSA-N
MW638.63 g/mol
LogP5.95
Rot. Bonds7

About N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide

N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide (PubChem CID 58254410) has the molecular formula C31H38Cl2FN3O4S and a molecular weight of 638.63 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide
PubChem CID58254410
Molecular FormulaC31H38Cl2FN3O4S
Molecular Weight638.63 g/mol
Exact Mass637.19
IUPAC NameN-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC[C@](C)(NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H38Cl2FN3O4S/c1-29(2,3)16-24-31(20-10-9-18(32)14-22(20)35-28(31)39)25(19-7-6-8-21(33)26(19)34)27(36-24)23(38)13-17-11-12-30(4,15-17)37-42(5,40)41/h6-10,14,17,24-25,27,36-37H,11-13,15-16H2,1-5H3,(H,35,39)/t17?,24-,25+,27+,30+,31+/m1/s1
InChIKeyJUANEYAXNRQSGV-UFDQBSMUSA-N
XLogP5.95
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide with MolForge

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Related Compounds

(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254168
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 162200108
(2'S,3R,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 161265658
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101
N-[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl]ethanesulfonamide
CID 58254285
(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254130
[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate
CID 58254380
(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254233
[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate
CID 58254097
(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254186
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71745133
(2'R,3S,4'S,5'R)-6-chloro-4'-(2,3-difluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123967219

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide?
The IUPAC name of N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide (CID 58254410) is N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC[C@](C)(NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide?
The InChIKey is JUANEYAXNRQSGV-UFDQBSMUSA-N. The full InChI is InChI=1S/C31H38Cl2FN3O4S/c1-29(2,3)16-24-31(20-10-9-18(32)14-22(20)35-28(31)39)25(19-7-6-8-21(33)26(19)34)27(36-24)23(38)13-17-11-12-30(4,15-17)37-42(5,40)41/h6-10,14,17,24-25,27,36-37H,11-13,15-16H2,1-5H3,(H,35,39)/t17?,24-,25+,27+,30+,31+/m1/s1.
What are the key properties of N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide?
N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide has a molecular weight of 638.63 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide is sourced from PubChem (CID 58254410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).