4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

C31H32Cl2F2N2O4 — CID 155077324

IUPAC4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H32Cl2F2N2O4/c1-30(2,3)15-24-31(4,19-11-10-17(32)14-21(19)34)25(18-7-6-8-20(33)26(18)35)27(37-24)28(38)36-22-12-9-16(29(39)40)13-23(22)41-5/h6-14,24-25,27,37H,15H2,1-5H3,(H,36,38)(H,39,40)/t24-,25-,27+,31-/m0/s1
InChIKeyBOYCHYHLISHJKG-LJQIRTBHSA-N
MW605.51 g/mol
LogP7.44
Rot. Bonds7

About 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 155077324) has the molecular formula C31H32Cl2F2N2O4 and a molecular weight of 605.51 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
PubChem CID155077324
Molecular FormulaC31H32Cl2F2N2O4
Molecular Weight605.51 g/mol
Exact Mass604.17
IUPAC Name4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H32Cl2F2N2O4/c1-30(2,3)15-24-31(4,19-11-10-17(32)14-21(19)34)25(18-7-6-8-20(33)26(18)35)27(37-24)28(38)36-22-12-9-16(29(39)40)13-23(22)41-5/h6-14,24-25,27,37H,15H2,1-5H3,(H,36,38)(H,39,40)/t24-,25-,27+,31-/m0/s1
InChIKeyBOYCHYHLISHJKG-LJQIRTBHSA-N
XLogP7.44
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.51
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (CID 155077324) is 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is BOYCHYHLISHJKG-LJQIRTBHSA-N. The full InChI is InChI=1S/C31H32Cl2F2N2O4/c1-30(2,3)15-24-31(4,19-11-10-17(32)14-21(19)34)25(18-7-6-8-20(33)26(18)35)27(37-24)28(38)36-22-12-9-16(29(39)40)13-23(22)41-5/h6-14,24-25,27,37H,15H2,1-5H3,(H,36,38)(H,39,40)/t24-,25-,27+,31-/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 605.51 g/mol, XLogP of 7.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 155077324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).