(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C25H38N4O4 — CID 146483362

IUPAC(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCC(=O)N1CCC(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1
InChIInChI=1S/C25H38N4O4/c1-18(30)29-16-13-20(14-17-29)24(31)28-22(25(32)33)10-6-4-2-3-5-9-21-12-11-19-8-7-15-26-23(19)27-21/h11-12,20,22H,2-10,13-17H2,1H3,(H,26,27)(H,28,31)(H,32,33)/t22-/m0/s1
InChIKeyGUCBAXFWYJLSOM-QFIPXVFZSA-N
MW458.60 g/mol
LogP3.15
Rot. Bonds11

About (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483362) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID146483362
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCC(=O)N1CCC(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1
InChIInChI=1S/C25H38N4O4/c1-18(30)29-16-13-20(14-17-29)24(31)28-22(25(32)33)10-6-4-2-3-5-9-21-12-11-19-8-7-15-26-23(19)27-21/h11-12,20,22H,2-10,13-17H2,1H3,(H,26,27)(H,28,31)(H,32,33)/t22-/m0/s1
InChIKeyGUCBAXFWYJLSOM-QFIPXVFZSA-N
XLogP3.15
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483362) is (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CC(=O)N1CCC(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is GUCBAXFWYJLSOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-18(30)29-16-13-20(14-17-29)24(31)28-22(25(32)33)10-6-4-2-3-5-9-21-12-11-19-8-7-15-26-23(19)27-21/h11-12,20,22H,2-10,13-17H2,1H3,(H,26,27)(H,28,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 458.60 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).