(2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid

C28H22Cl2N4O4 — CID 71536452

IUPAC(2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc2)cc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C28H22Cl2N4O4/c29-21-7-4-8-22(30)25(21)34-28(38)32-20-12-9-18(10-13-20)19-11-14-23(31-16-19)26(35)33-24(27(36)37)15-17-5-2-1-3-6-17/h1-14,16,24H,15H2,(H,33,35)(H,36,37)(H2,32,34,38)/t24-/m0/s1
InChIKeySZJRFSUGPZRKJB-DEOSSOPVSA-N
MW549.41 g/mol
LogP6.13
Rot. Bonds8

About (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 71536452) has the molecular formula C28H22Cl2N4O4 and a molecular weight of 549.41 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID71536452
Molecular FormulaC28H22Cl2N4O4
Molecular Weight549.41 g/mol
Exact Mass548.10
IUPAC Name(2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc2)cc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C28H22Cl2N4O4/c29-21-7-4-8-22(30)25(21)34-28(38)32-20-12-9-18(10-13-20)19-11-14-23(31-16-19)26(35)33-24(27(36)37)15-17-5-2-1-3-6-17/h1-14,16,24H,15H2,(H,33,35)(H,36,37)(H2,32,34,38)/t24-/m0/s1
InChIKeySZJRFSUGPZRKJB-DEOSSOPVSA-N
XLogP6.13
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718071
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62958073
(2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 71535925
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
2-[(5-bromopyridine-2-carbonyl)amino]-3-pyridin-4-ylpropanoic acid
CID 166373485
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid
CID 58874688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 71536452) is (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(Nc1ccc(-c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc2)cc1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is SZJRFSUGPZRKJB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22Cl2N4O4/c29-21-7-4-8-22(30)25(21)34-28(38)32-20-12-9-18(10-13-20)19-11-14-23(31-16-19)26(35)33-24(27(36)37)15-17-5-2-1-3-6-17/h1-14,16,24H,15H2,(H,33,35)(H,36,37)(H2,32,34,38)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 549.41 g/mol, XLogP of 6.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71536452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).