(2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C28H35N5O3 — CID 134394634

IUPAC(2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCn1cc(-c2cccc(C(=O)N[C@H](CCCCCCCc3ccc4c(n3)NCCC4)C(=O)O)c2)cn1
InChIInChI=1S/C28H35N5O3/c1-33-19-23(18-30-33)21-9-7-10-22(17-21)27(34)32-25(28(35)36)13-6-4-2-3-5-12-24-15-14-20-11-8-16-29-26(20)31-24/h7,9-10,14-15,17-19,25H,2-6,8,11-13,16H2,1H3,(H,29,31)(H,32,34)(H,35,36)/t25-/m1/s1
InChIKeyYADXGCGKYHDQQH-RUZDIDTESA-N
MW489.62 g/mol
LogP4.61
Rot. Bonds12

About (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 134394634) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID134394634
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name(2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCn1cc(-c2cccc(C(=O)N[C@H](CCCCCCCc3ccc4c(n3)NCCC4)C(=O)O)c2)cn1
InChIInChI=1S/C28H35N5O3/c1-33-19-23(18-30-33)21-9-7-10-22(17-21)27(34)32-25(28(35)36)13-6-4-2-3-5-12-24-15-14-20-11-8-16-29-26(20)31-24/h7,9-10,14-15,17-19,25H,2-6,8,11-13,16H2,1H3,(H,29,31)(H,32,34)(H,35,36)/t25-/m1/s1
InChIKeyYADXGCGKYHDQQH-RUZDIDTESA-N
XLogP4.61
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 134394634) is (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is Cn1cc(-c2cccc(C(=O)N[C@H](CCCCCCCc3ccc4c(n3)NCCC4)C(=O)O)c2)cn1.
What is the InChIKey of (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is YADXGCGKYHDQQH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N5O3/c1-33-19-23(18-30-33)21-9-7-10-22(17-21)27(34)32-25(28(35)36)13-6-4-2-3-5-12-24-15-14-20-11-8-16-29-26(20)31-24/h7,9-10,14-15,17-19,25H,2-6,8,11-13,16H2,1H3,(H,29,31)(H,32,34)(H,35,36)/t25-/m1/s1.
What are the key properties of (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 489.62 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 134394634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).