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

C30H41N5O3 — CID 165121708

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

(3S)-3-(3-pyrrolidin-1-ylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121708) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is (3S)-3-(3-pyrrolidin-1-ylphenyl)-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: (3S)-3-(3-pyrrolidin-1-ylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 165121708
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: (3S)-3-(3-pyrrolidin-1-ylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCCC2)c1
• InChI: InChI=1S/C30H41N5O3/c36-28(37)20-27(23-7-3-11-26(19-23)35-17-1-2-18-35)33-30(38)24-9-5-15-34(21-24)16-6-10-25-13-12-22-8-4-14-31-29(22)32-25/h3,7,11-13,19,24,27H,1-2,4-6,8-10,14-18,20-21H2,(H,31,32)(H,33,38)(H,36,37)/t24-,27+/m1/s1
• InChIKey: MRVUINMZQUCZFR-SQHAQQRYSA-N
• XLogP: 4.02
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-pyrrolidin-1-ylphenyl)-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 (3S)-3-(3-pyrrolidin-1-ylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121708) is (3S)-3-(3-pyrrolidin-1-ylphenyl)-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 (3S)-3-(3-pyrrolidin-1-ylphenyl)-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 (3S)-3-(3-pyrrolidin-1-ylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCCC2)c1.

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

The InChIKey is MRVUINMZQUCZFR-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H41N5O3/c36-28(37)20-27(23-7-3-11-26(19-23)35-17-1-2-18-35)33-30(38)24-9-5-15-34(21-24)16-6-10-25-13-12-22-8-4-14-31-29(22)32-25/h3,7,11-13,19,24,27H,1-2,4-6,8-10,14-18,20-21H2,(H,31,32)(H,33,38)(H,36,37)/t24-,27+/m1/s1.

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

(3S)-3-(3-pyrrolidin-1-ylphenyl)-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 519.69 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-pyrrolidin-1-ylphenyl)-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 165121708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).