4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid

C38H36Cl2FN3O5 — CID 167188660

IUPAC4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2F)[C@H](c2ccccc2Cl)[C@]12CN(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)cc12
InChIInChI=1S/C38H36Cl2FN3O5/c1-37(2,3)18-31-38(20-44(30-15-13-24(39)17-26(30)38)19-21-8-10-22(11-9-21)35(46)47)32(25-6-4-5-7-27(25)40)33(43-31)34(45)42-29-14-12-23(36(48)49)16-28(29)41/h4-17,31-33,43H,18-20H2,1-3H3,(H,42,45)(H,46,47)(H,48,49)/t31-,32-,33+,38-/m0/s1
InChIKeyVWOGXZQPBMMJHI-FBMQAJKJSA-N
MW704.63 g/mol
LogP7.99
Rot. Bonds8

About 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid

4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid (PubChem CID 167188660) has the molecular formula C38H36Cl2FN3O5 and a molecular weight of 704.63 g/mol. Its IUPAC name is 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid
PubChem CID167188660
Molecular FormulaC38H36Cl2FN3O5
Molecular Weight704.63 g/mol
Exact Mass703.20
IUPAC Name4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2F)[C@H](c2ccccc2Cl)[C@]12CN(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)cc12
InChIInChI=1S/C38H36Cl2FN3O5/c1-37(2,3)18-31-38(20-44(30-15-13-24(39)17-26(30)38)19-21-8-10-22(11-9-21)35(46)47)32(25-6-4-5-7-27(25)40)33(43-31)34(45)42-29-14-12-23(36(48)49)16-28(29)41/h4-17,31-33,43H,18-20H2,1-3H3,(H,42,45)(H,46,47)(H,48,49)/t31-,32-,33+,38-/m0/s1
InChIKeyVWOGXZQPBMMJHI-FBMQAJKJSA-N
XLogP7.99
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.63
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-[[(2'R,3S,3'S,5'S)-1-[[4-(carboxymethyl)phenyl]methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 167188836
4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-1-[(4-cyanophenyl)methyl]-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 167189043
4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 175786603
4-[[(2'R,3S,3'S,5'S)-1-[(4-aminophenyl)methyl]-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 167188923
4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 164592025
N-(4-carbamoyl-2-fluorophenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75986021
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbenzoic acid
CID 59369763
4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid
CID 66624891
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907
4-[[(2R,3R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 126969373
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid;2-methylpropane;molecular hydrogen
CID 159745422
4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 174023579

Frequently Asked Questions

What is the IUPAC name of 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid (CID 167188660) is 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2F)[C@H](c2ccccc2Cl)[C@]12CN(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)cc12.
What is the InChIKey of 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid?
The InChIKey is VWOGXZQPBMMJHI-FBMQAJKJSA-N. The full InChI is InChI=1S/C38H36Cl2FN3O5/c1-37(2,3)18-31-38(20-44(30-15-13-24(39)17-26(30)38)19-21-8-10-22(11-9-21)35(46)47)32(25-6-4-5-7-27(25)40)33(43-31)34(45)42-29-14-12-23(36(48)49)16-28(29)41/h4-17,31-33,43H,18-20H2,1-3H3,(H,42,45)(H,46,47)(H,48,49)/t31-,32-,33+,38-/m0/s1.
What are the key properties of 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid?
4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid has a molecular weight of 704.63 g/mol, XLogP of 7.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 167188660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).