2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid

C49H42Cl2N2O10 — CID 161005847

IUPAC2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)c1cccc(-c2ccccc2C(=O)O)c1.O=C(O)Cc1ccccc1-c1cccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)c1
InChIInChI=1S/C25H22ClNO5.C24H20ClNO5/c26-22-11-4-2-7-18(22)13-20(15-24(30)31)27-25(32)19-9-5-8-16(12-19)21-10-3-1-6-17(21)14-23(28)29;25-21-11-4-1-6-16(21)13-18(14-22(27)28)26-23(29)17-8-5-7-15(12-17)19-9-2-3-10-20(19)24(30)31/h1-12,20H,13-15H2,(H,27,32)(H,28,29)(H,30,31);1-12,18H,13-14H2,(H,26,29)(H,27,28)(H,30,31)/t20-;18-/m11/s1
InChIKeyTWMJDTXJYUIJFF-SNZQEJMOSA-N
MW889.79 g/mol
LogP8.97
Rot. Bonds17

About 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid

2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid (PubChem CID 161005847) has the molecular formula C49H42Cl2N2O10 and a molecular weight of 889.79 g/mol. Its IUPAC name is 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid
PubChem CID161005847
Molecular FormulaC49H42Cl2N2O10
Molecular Weight889.79 g/mol
Exact Mass888.22
IUPAC Name2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)c1cccc(-c2ccccc2C(=O)O)c1.O=C(O)Cc1ccccc1-c1cccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)c1
InChIInChI=1S/C25H22ClNO5.C24H20ClNO5/c26-22-11-4-2-7-18(22)13-20(15-24(30)31)27-25(32)19-9-5-8-16(12-19)21-10-3-1-6-17(21)14-23(28)29;25-21-11-4-1-6-16(21)13-18(14-22(27)28)26-23(29)17-8-5-7-15(12-17)19-9-2-3-10-20(19)24(30)31/h1-12,20H,13-15H2,(H,27,32)(H,28,29)(H,30,31);1-12,18H,13-14H2,(H,26,29)(H,27,28)(H,30,31)/t20-;18-/m11/s1
InChIKeyTWMJDTXJYUIJFF-SNZQEJMOSA-N
XLogP8.97
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.79
LogP ≤ 58.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
The IUPAC name of 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid (CID 161005847) is 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid.
What is the SMILES notation for 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
The canonical SMILES for 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid is O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)c1cccc(-c2ccccc2C(=O)O)c1.O=C(O)Cc1ccccc1-c1cccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
The InChIKey is TWMJDTXJYUIJFF-SNZQEJMOSA-N. The full InChI is InChI=1S/C25H22ClNO5.C24H20ClNO5/c26-22-11-4-2-7-18(22)13-20(15-24(30)31)27-25(32)19-9-5-8-16(12-19)21-10-3-1-6-17(21)14-23(28)29;25-21-11-4-1-6-16(21)13-18(14-22(27)28)26-23(29)17-8-5-7-15(12-17)19-9-2-3-10-20(19)24(30)31/h1-12,20H,13-15H2,(H,27,32)(H,28,29)(H,30,31);1-12,18H,13-14H2,(H,26,29)(H,27,28)(H,30,31)/t20-;18-/m11/s1.
What are the key properties of 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid has a molecular weight of 889.79 g/mol, XLogP of 8.97, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid is sourced from PubChem (CID 161005847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).