(2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C31H43N5O3 — CID 146208816

About (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208816) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 146208816
• Molecular Formula: C31H43N5O3
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.34
• IUPAC Name: (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: O=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C31H43N5O3/c37-30(28-10-4-5-18-36(28)22-23-7-2-1-3-8-23)34-27(31(38)39)16-20-35-19-15-24(21-35)11-13-26-14-12-25-9-6-17-32-29(25)33-26/h1-3,7-8,12,14,24,27-28H,4-6,9-11,13,15-22H2,(H,32,33)(H,34,37)(H,38,39)/t24-,27+,28+/m1/s1
• InChIKey: JFTXHGQGDWBQEE-KGPYPHOUSA-N
• XLogP: 3.71
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208816) is (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCCN1Cc1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is JFTXHGQGDWBQEE-KGPYPHOUSA-N. The full InChI is InChI=1S/C31H43N5O3/c37-30(28-10-4-5-18-36(28)22-23-7-2-1-3-8-23)34-27(31(38)39)16-20-35-19-15-24(21-35)11-13-26-14-12-25-9-6-17-32-29(25)33-26/h1-3,7-8,12,14,24,27-28H,4-6,9-11,13,15-22H2,(H,32,33)(H,34,37)(H,38,39)/t24-,27+,28+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

(2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 533.72 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).