4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

C38H39Cl2F2N3O6 — CID 56603129

IUPAC4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
SMILESCCOC(=O)[C@@H]1C[C@H]1CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C38H39Cl2F2N3O6/c1-6-51-36(49)24-14-21(24)18-45-30(17-37(2,3)4)38(19-43,25-12-11-22(39)16-27(25)41)31(23-8-7-9-26(40)32(23)42)33(45)34(46)44-28-13-10-20(35(47)48)15-29(28)50-5/h7-13,15-16,21,24,30-31,33H,6,14,17-18H2,1-5H3,(H,44,46)(H,47,48)/t21-,24+,30-,31-,33+,38-/m0/s1
InChIKeyYMRQSXAPWNNSNM-FWQWWHLDSA-N
MW742.65 g/mol
LogP7.85
Rot. Bonds11

About 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 56603129) has the molecular formula C38H39Cl2F2N3O6 and a molecular weight of 742.65 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
PubChem CID56603129
Molecular FormulaC38H39Cl2F2N3O6
Molecular Weight742.65 g/mol
Exact Mass741.22
IUPAC Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
SMILESCCOC(=O)[C@@H]1C[C@H]1CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C38H39Cl2F2N3O6/c1-6-51-36(49)24-14-21(24)18-45-30(17-37(2,3)4)38(19-43,25-12-11-22(39)16-27(25)41)31(23-8-7-9-26(40)32(23)42)33(45)34(46)44-28-13-10-20(35(47)48)15-29(28)50-5/h7-13,15-16,21,24,30-31,33H,6,14,17-18H2,1-5H3,(H,44,46)(H,47,48)/t21-,24+,30-,31-,33+,38-/m0/s1
InChIKeyYMRQSXAPWNNSNM-FWQWWHLDSA-N
XLogP7.85
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.65
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (CID 56603129) is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is CCOC(=O)[C@@H]1C[C@H]1CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is YMRQSXAPWNNSNM-FWQWWHLDSA-N. The full InChI is InChI=1S/C38H39Cl2F2N3O6/c1-6-51-36(49)24-14-21(24)18-45-30(17-37(2,3)4)38(19-43,25-12-11-22(39)16-27(25)41)31(23-8-7-9-26(40)32(23)42)33(45)34(46)44-28-13-10-20(35(47)48)15-29(28)50-5/h7-13,15-16,21,24,30-31,33H,6,14,17-18H2,1-5H3,(H,44,46)(H,47,48)/t21-,24+,30-,31-,33+,38-/m0/s1.
What are the key properties of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 742.65 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1R,2R)-2-ethoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 56603129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).