(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

C29H28Cl2N2O4 — CID 68930389

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESCOc1cccc(CN2CC=C(c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)CC2)c1
InChIInChI=1S/C29H28Cl2N2O4/c1-37-23-5-2-4-20(16-23)18-33-14-12-22(13-15-33)21-10-8-19(9-11-21)17-26(29(35)36)32-28(34)27-24(30)6-3-7-25(27)31/h2-12,16,26H,13-15,17-18H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
InChIKeyKSQDNNFRMMEWTR-SANMLTNESA-N
MW539.46 g/mol
LogP5.72
Rot. Bonds9

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (PubChem CID 68930389) has the molecular formula C29H28Cl2N2O4 and a molecular weight of 539.46 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
PubChem CID68930389
Molecular FormulaC29H28Cl2N2O4
Molecular Weight539.46 g/mol
Exact Mass538.14
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESCOc1cccc(CN2CC=C(c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)CC2)c1
InChIInChI=1S/C29H28Cl2N2O4/c1-37-23-5-2-4-20(16-23)18-33-14-12-22(13-15-33)21-10-8-19(9-11-21)17-26(29(35)36)32-28(34)27-24(30)6-3-7-25(27)31/h2-12,16,26H,13-15,17-18H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
InChIKeyKSQDNNFRMMEWTR-SANMLTNESA-N
XLogP5.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68927849
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68808154
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
CID 24967601
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68801227
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 69376435
2-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide
CID 71935444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (CID 68930389) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is COc1cccc(CN2CC=C(c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)CC2)c1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The InChIKey is KSQDNNFRMMEWTR-SANMLTNESA-N. The full InChI is InChI=1S/C29H28Cl2N2O4/c1-37-23-5-2-4-20(16-23)18-33-14-12-22(13-15-33)21-10-8-19(9-11-21)17-26(29(35)36)32-28(34)27-24(30)6-3-7-25(27)31/h2-12,16,26H,13-15,17-18H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid has a molecular weight of 539.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68930389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).