tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C33H45N5O8S — CID 162436115

About tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 162436115) has the molecular formula C33H45N5O8S and a molecular weight of 671.82 g/mol. Its IUPAC name is tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 162436115
• Molecular Formula: C33H45N5O8S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.30
• IUPAC Name: tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)C1CN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C33H45N5O8S/c1-5-45-31(41)27(36-30(40)24-21-37(22-24)47(43,44)26-14-7-6-8-15-26)20-34-28(39)16-10-9-13-25-18-17-23-12-11-19-38(29(23)35-25)32(42)46-33(2,3)4/h6-8,14-15,17-18,24,27H,5,9-13,16,19-22H2,1-4H3,(H,34,39)(H,36,40)
• InChIKey: CGWKWUBATJWXRL-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 162436115) is tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)C1CN(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is CGWKWUBATJWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O8S/c1-5-45-31(41)27(36-30(40)24-21-37(22-24)47(43,44)26-14-7-6-8-15-26)20-34-28(39)16-10-9-13-25-18-17-23-12-11-19-38(29(23)35-25)32(42)46-33(2,3)4/h6-8,14-15,17-18,24,27H,5,9-13,16,19-22H2,1-4H3,(H,34,39)(H,36,40).

What are the key properties of tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 671.82 g/mol, XLogP of 2.97, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[[2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-ethoxy-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 162436115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).