methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

C30H42N4O5S2 — CID 150161920

About methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (PubChem CID 150161920) has the molecular formula C30H42N4O5S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• PubChem CID: 150161920
• Molecular Formula: C30H42N4O5S2
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.26
• IUPAC Name: methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• SMILES: COC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@@H]1N(S(=O)(=O)c2ccccc2)CSC1(C)C
• InChI: InChI=1S/C30H42N4O5S2/c1-30(2)26(34(21-40-30)41(37,38)24-15-9-7-10-16-24)28(35)33-25(29(36)39-3)17-11-6-4-5-8-14-23-19-18-22-13-12-20-31-27(22)32-23/h7,9-10,15-16,18-19,25-26H,4-6,8,11-14,17,20-21H2,1-3H3,(H,31,32)(H,33,35)/t25-,26-/m0/s1
• InChIKey: FHPVUEHBTIDYIT-UIOOFZCWSA-N
• XLogP: 4.52
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The IUPAC name of methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (CID 150161920) is methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

What is the SMILES notation for methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The canonical SMILES for methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is COC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@@H]1N(S(=O)(=O)c2ccccc2)CSC1(C)C.

What is the InChIKey of methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The InChIKey is FHPVUEHBTIDYIT-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H42N4O5S2/c1-30(2)26(34(21-40-30)41(37,38)24-15-9-7-10-16-24)28(35)33-25(29(36)39-3)17-11-6-4-5-8-14-23-19-18-22-13-12-20-31-27(22)32-23/h7,9-10,15-16,18-19,25-26H,4-6,8,11-14,17,20-21H2,1-3H3,(H,31,32)(H,33,35)/t25-,26-/m0/s1.

What are the key properties of methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate has a molecular weight of 602.82 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is sourced from PubChem (CID 150161920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).