4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate

C47H44Cl2N4O8 — CID 157182983

IUPAC4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2cccc(OC)c2)cc1.COc1cccc(Cc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H23ClN2O4.C23H21ClN2O4/c1-15(17-7-9-18(10-8-17)24(29)31-3)27-23(28)21-13-19(25)14-26-22(21)12-16-5-4-6-20(11-16)30-2;1-14(16-6-8-17(9-7-16)23(28)29)26-22(27)20-12-18(24)13-25-21(20)11-15-4-3-5-19(10-15)30-2/h4-11,13-15H,12H2,1-3H3,(H,27,28);3-10,12-14H,11H2,1-2H3,(H,26,27)(H,28,29)/t15-;14-/m00/s1
InChIKeyAOTYCBNZPZGJQI-WMISSQJSSA-N
MW863.80 g/mol
LogP9.14
Rot. Bonds14

About 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate

4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 157182983) has the molecular formula C47H44Cl2N4O8 and a molecular weight of 863.80 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID157182983
Molecular FormulaC47H44Cl2N4O8
Molecular Weight863.80 g/mol
Exact Mass862.25
IUPAC Name4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2cccc(OC)c2)cc1.COc1cccc(Cc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H23ClN2O4.C23H21ClN2O4/c1-15(17-7-9-18(10-8-17)24(29)31-3)27-23(28)21-13-19(25)14-26-22(21)12-16-5-4-6-20(11-16)30-2;1-14(16-6-8-17(9-7-16)23(28)29)26-22(27)20-12-18(24)13-25-21(20)11-15-4-3-5-19(10-15)30-2/h4-11,13-15H,12H2,1-3H3,(H,27,28);3-10,12-14H,11H2,1-2H3,(H,26,27)(H,28,29)/t15-;14-/m00/s1
InChIKeyAOTYCBNZPZGJQI-WMISSQJSSA-N
XLogP9.14
TPSA166.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.80
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 157182983) is 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2cccc(OC)c2)cc1.COc1cccc(Cc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is AOTYCBNZPZGJQI-WMISSQJSSA-N. The full InChI is InChI=1S/C24H23ClN2O4.C23H21ClN2O4/c1-15(17-7-9-18(10-8-17)24(29)31-3)27-23(28)21-13-19(25)14-26-22(21)12-16-5-4-6-20(11-16)30-2;1-14(16-6-8-17(9-7-16)23(28)29)26-22(27)20-12-18(24)13-25-21(20)11-15-4-3-5-19(10-15)30-2/h4-11,13-15H,12H2,1-3H3,(H,27,28);3-10,12-14H,11H2,1-2H3,(H,26,27)(H,28,29)/t15-;14-/m00/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 863.80 g/mol, XLogP of 9.14, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 157182983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).