(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid

C27H27Cl2N3O3 — CID 70696326

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H27Cl2N3O3/c28-21-7-2-8-22(29)24(21)26(33)32-23(27(34)35)16-18-11-9-17(10-12-18)4-1-6-20-14-13-19-5-3-15-30-25(19)31-20/h2,7-14,23H,1,3-6,15-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyCNPLKUGUUWSZIK-QHCPKHFHSA-N
MW512.44 g/mol
LogP5.35
Rot. Bonds9

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid (PubChem CID 70696326) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid
PubChem CID70696326
Molecular FormulaC27H27Cl2N3O3
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H27Cl2N3O3/c28-21-7-2-8-22(29)24(21)26(33)32-23(27(34)35)16-18-11-9-17(10-12-18)4-1-6-20-14-13-19-5-3-15-30-25(19)31-20/h2,7-14,23H,1,3-6,15-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyCNPLKUGUUWSZIK-QHCPKHFHSA-N
XLogP5.35
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid (CID 70696326) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid?
The InChIKey is CNPLKUGUUWSZIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c28-21-7-2-8-22(29)24(21)26(33)32-23(27(34)35)16-18-11-9-17(10-12-18)4-1-6-20-14-13-19-5-3-15-30-25(19)31-20/h2,7-14,23H,1,3-6,15-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid has a molecular weight of 512.44 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 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-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid is sourced from PubChem (CID 70696326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).