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

C26H24Cl2N4O4 — CID 59665407

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
InChIKeyPQPGXHCKTBRKTN-NRFANRHFSA-N
MW527.41 g/mol
LogP4.35
Rot. Bonds8

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 59665407) has the molecular formula C26H24Cl2N4O4 and a molecular weight of 527.41 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID59665407
Molecular FormulaC26H24Cl2N4O4
Molecular Weight527.41 g/mol
Exact Mass526.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
InChIKeyPQPGXHCKTBRKTN-NRFANRHFSA-N
XLogP4.35
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine
CID 10052832
2-[(2,4-Dichloro-6-methylpyridin-3-yl)formamido]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 23647535
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,6-dichloropyridin-4-yl)quinolin-6-yl]propanoic acid
CID 23647532
3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-2-(phenylformamido)propanoic acid
CID 23647536
(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
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid
CID 9958757
(S)-2-Benzoylamino-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 18346107
N-(2,6-dichlorobenzoyl)-4-[4-(Pyridin-2-ylamino)but-1-yn-1-yl]-L-phenylalanine
CID 24865264
N-(2,6-dichlorobenzoyl)-4-{3-[6-(methylamino)pyridin-2-yl]propyl}-L-phenylalanine
CID 24865620
N-(2,6-dichlorobenzoyl)-4-[4-(pyridin-2-ylamino)butyl]-L-phenylalanine
CID 24865999
2-(5-Chloro-pyridin-2-ylamino)-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-propionic acid
CID 44287661
N-[(2,6-dichlorophenyl)carbonyl]-3-(6-{3-[6-(methylamino)pyridin-2-yl]propyl}pyridin-3-yl)-L-alanine
CID 59665394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid (CID 59665407) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid is O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is PQPGXHCKTBRKTN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 527.41 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 59665407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).