2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C26H33N5O6S — CID 162436083

About 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 162436083) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• PubChem CID: 162436083
• Molecular Formula: C26H33N5O6S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• SMILES: O=C(CCCCc1ccc2c(n1)NCCC2)NCC(NC(=O)C1CN(S(=O)(=O)c2ccccc2)C1)C(=O)O
• InChI: InChI=1S/C26H33N5O6S/c32-23(11-5-4-8-20-13-12-18-7-6-14-27-24(18)29-20)28-15-22(26(34)35)30-25(33)19-16-31(17-19)38(36,37)21-9-2-1-3-10-21/h1-3,9-10,12-13,19,22H,4-8,11,14-17H2,(H,27,29)(H,28,32)(H,30,33)(H,34,35)
• InChIKey: VVPAWRQIDBBKSU-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The IUPAC name of 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 162436083) is 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

What is the SMILES notation for 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The canonical SMILES for 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(CCCCc1ccc2c(n1)NCCC2)NCC(NC(=O)C1CN(S(=O)(=O)c2ccccc2)C1)C(=O)O.

What is the InChIKey of 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The InChIKey is VVPAWRQIDBBKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6S/c32-23(11-5-4-8-20-13-12-18-7-6-14-27-24(18)29-20)28-15-22(26(34)35)30-25(33)19-16-31(17-19)38(36,37)21-9-2-1-3-10-21/h1-3,9-10,12-13,19,22H,4-8,11,14-17H2,(H,27,29)(H,28,32)(H,30,33)(H,34,35).

What are the key properties of 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 543.65 g/mol, XLogP of 1.16, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 162436083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).