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

C37H38Cl2F2N4O4 — CID 164946763

IUPAC4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C37H38Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-17,30-31,33,43,45H,18-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1
InChIKeyUBACXUKBTJKWLY-GXFZAZKKSA-N
MW711.64 g/mol
LogP7.60
Rot. Bonds11

About 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 164946763) has the molecular formula C37H38Cl2F2N4O4 and a molecular weight of 711.64 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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
PubChem CID164946763
Molecular FormulaC37H38Cl2F2N4O4
Molecular Weight711.64 g/mol
Exact Mass710.22
IUPAC Name4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C37H38Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-17,30-31,33,43,45H,18-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1
InChIKeyUBACXUKBTJKWLY-GXFZAZKKSA-N
XLogP7.60
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.64
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)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,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (CID 164946763) is 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is UBACXUKBTJKWLY-GXFZAZKKSA-N. The full InChI is InChI=1S/C37H38Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-17,30-31,33,43,45H,18-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 711.64 g/mol, XLogP of 7.60, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 164946763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).