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

C26H24Cl2N4O4 — CID 70683715

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid
SMILESO=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)13-15-6-8-17(9-7-15)24(33)30-14-18-11-10-16-3-2-12-29-23(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
InChIKeyQKJVOACJWLIFLA-NRFANRHFSA-N
MW527.41 g/mol
LogP4.10
Rot. Bonds8

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid (PubChem CID 70683715) 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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid
PubChem CID70683715
Molecular FormulaC26H24Cl2N4O4
Molecular Weight527.41 g/mol
Exact Mass526.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid
SMILESO=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)13-15-6-8-17(9-7-15)24(33)30-14-18-11-10-16-3-2-12-29-23(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
InChIKeyQKJVOACJWLIFLA-NRFANRHFSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid (CID 70683715) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid is O=C(NCc1ccc2c(n1)NCCC2)c1ccc(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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid?
The InChIKey is QKJVOACJWLIFLA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)13-15-6-8-17(9-7-15)24(33)30-14-18-11-10-16-3-2-12-29-23(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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid has a molecular weight of 527.41 g/mol, XLogP of 4.10, 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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 70683715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).