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

C28H37N5O6S — CID 162436088

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

methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (PubChem CID 162436088) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• PubChem CID: 162436088
• Molecular Formula: C28H37N5O6S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.25
• IUPAC Name: methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)C1CN(S(=O)(=O)c2cccc(C)c2)C1
• InChI: InChI=1S/C28H37N5O6S/c1-19-7-5-10-23(15-19)40(37,38)33-17-21(18-33)27(35)32-24(28(36)39-2)16-30-25(34)11-4-3-9-22-13-12-20-8-6-14-29-26(20)31-22/h5,7,10,12-13,15,21,24H,3-4,6,8-9,11,14,16-18H2,1-2H3,(H,29,31)(H,30,34)(H,32,35)/t24-/m0/s1
• InChIKey: ATJGXHCRHBWNPH-DEOSSOPVSA-N
• XLogP: 1.56
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (CID 162436088) is methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

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

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

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

The InChIKey is ATJGXHCRHBWNPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37N5O6S/c1-19-7-5-10-23(15-19)40(37,38)33-17-21(18-33)27(35)32-24(28(36)39-2)16-30-25(34)11-4-3-9-22-13-12-20-8-6-14-29-26(20)31-22/h5,7,10,12-13,15,21,24H,3-4,6,8-9,11,14,16-18H2,1-2H3,(H,29,31)(H,30,34)(H,32,35)/t24-/m0/s1.

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

methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate has a molecular weight of 571.70 g/mol, XLogP of 1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[1-(3-methylphenyl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is sourced from PubChem (CID 162436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).