ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

C29H39N5O8S2 — CID 166938858

About ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (PubChem CID 166938858) has the molecular formula C29H39N5O8S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• PubChem CID: 166938858
• Molecular Formula: C29H39N5O8S2
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.22
• IUPAC Name: ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• SMILES: CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)C1CN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1
• InChI: InChI=1S/C29H39N5O8S2/c1-3-42-29(37)25(17-31-26(35)12-5-4-9-22-14-13-20-8-7-15-30-27(20)32-22)33-28(36)21-18-34(19-21)44(40,41)24-11-6-10-23(16-24)43(2,38)39/h6,10-11,13-14,16,21,25H,3-5,7-9,12,15,17-19H2,1-2H3,(H,30,32)(H,31,35)(H,33,36)
• InChIKey: SXDRLABVPMVBRL-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 180.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The IUPAC name of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (CID 166938858) is ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

What is the SMILES notation for ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The canonical SMILES for ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)C1CN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1.

What is the InChIKey of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The InChIKey is SXDRLABVPMVBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O8S2/c1-3-42-29(37)25(17-31-26(35)12-5-4-9-22-14-13-20-8-7-15-30-27(20)32-22)33-28(36)21-18-34(19-21)44(40,41)24-11-6-10-23(16-24)43(2,38)39/h6,10-11,13-14,16,21,25H,3-5,7-9,12,15,17-19H2,1-2H3,(H,30,32)(H,31,35)(H,33,36).

What are the key properties of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate has a molecular weight of 649.79 g/mol, XLogP of 1.04, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is sourced from PubChem (CID 166938858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).