(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate

C49H39BrClFN4O6 — CID 87953553

IUPAC(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(Br)cn1.O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C27H20ClFN2O3.C22H19BrN2O3/c28-22-15-20(10-12-23(22)29)21-11-13-24(30-16-21)26(32)31-25(27(33)34)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-28-22(27)20(25-21(26)19-12-11-18(23)14-24-19)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h1-13,15-16,25H,14H2,(H,31,32)(H,33,34);2-12,14,20H,13H2,1H3,(H,25,26)/t25-;20-/m00/s1
InChIKeySFPWIDUGXDZIJX-ZMYHMYPCSA-N
MW914.23 g/mol
LogP9.66
Rot. Bonds13

About (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate

(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate (PubChem CID 87953553) has the molecular formula C49H39BrClFN4O6 and a molecular weight of 914.23 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate
PubChem CID87953553
Molecular FormulaC49H39BrClFN4O6
Molecular Weight914.23 g/mol
Exact Mass912.17
IUPAC Name(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(Br)cn1.O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C27H20ClFN2O3.C22H19BrN2O3/c28-22-15-20(10-12-23(22)29)21-11-13-24(30-16-21)26(32)31-25(27(33)34)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-28-22(27)20(25-21(26)19-12-11-18(23)14-24-19)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h1-13,15-16,25H,14H2,(H,31,32)(H,33,34);2-12,14,20H,13H2,1H3,(H,25,26)/t25-;20-/m00/s1
InChIKeySFPWIDUGXDZIJX-ZMYHMYPCSA-N
XLogP9.66
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.23
LogP ≤ 59.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate (CID 87953553) is (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(Br)cn1.O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is SFPWIDUGXDZIJX-ZMYHMYPCSA-N. The full InChI is InChI=1S/C27H20ClFN2O3.C22H19BrN2O3/c28-22-15-20(10-12-23(22)29)21-11-13-24(30-16-21)26(32)31-25(27(33)34)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-28-22(27)20(25-21(26)19-12-11-18(23)14-24-19)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h1-13,15-16,25H,14H2,(H,31,32)(H,33,34);2-12,14,20H,13H2,1H3,(H,25,26)/t25-;20-/m00/s1.
What are the key properties of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 914.23 g/mol, XLogP of 9.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid;methyl (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 87953553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).