(2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C27H42N4O5 — CID 146483547

About (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483547) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 146483547
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: COCCC(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O
• InChI: InChI=1S/C27H42N4O5/c1-19-14-17-31(23(32)15-18-36-2)24(19)26(33)30-22(27(34)35)11-7-5-3-4-6-10-21-13-12-20-9-8-16-28-25(20)29-21/h12-13,19,22,24H,3-11,14-18H2,1-2H3,(H,28,29)(H,30,33)(H,34,35)/t19-,22-,24-/m0/s1
• InChIKey: QJVYDNANYCGHDE-APTRMMRNSA-N
• XLogP: 3.17
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483547) is (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COCCC(=O)N1CC[C@H](C)[C@H]1C(=O)N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is QJVYDNANYCGHDE-APTRMMRNSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-19-14-17-31(23(32)15-18-36-2)24(19)26(33)30-22(27(34)35)11-7-5-3-4-6-10-21-13-12-20-9-8-16-28-25(20)29-21/h12-13,19,22,24H,3-11,14-18H2,1-2H3,(H,28,29)(H,30,33)(H,34,35)/t19-,22-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

(2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 502.66 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).