(2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C26H39N5O5 — CID 165121857

About (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121857) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 165121857
• Molecular Formula: C26H39N5O5
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.30
• IUPAC Name: (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C26H39N5O5/c32-24(28-16-22(26(34)35)30-25(33)19-9-14-36-15-10-19)20-5-2-12-31(17-20)13-3-6-21-8-7-18-4-1-11-27-23(18)29-21/h7-8,19-20,22H,1-6,9-17H2,(H,27,29)(H,28,32)(H,30,33)(H,34,35)/t20-,22+/m1/s1
• InChIKey: MSLYKGSYXZYIAY-IRLDBZIGSA-N
• XLogP: 1.20
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121857) is (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(N[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCOCC1.

What is the InChIKey of (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is MSLYKGSYXZYIAY-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H39N5O5/c32-24(28-16-22(26(34)35)30-25(33)19-9-14-36-15-10-19)20-5-2-12-31(17-20)13-3-6-21-8-7-18-4-1-11-27-23(18)29-21/h7-8,19-20,22H,1-6,9-17H2,(H,27,29)(H,28,32)(H,30,33)(H,34,35)/t20-,22+/m1/s1.

What are the key properties of (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

(2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 501.63 g/mol, XLogP of 1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).