(5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C35H47ClFN5O8 — CID 123332994

About (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123332994) has the molecular formula C35H47ClFN5O8 and a molecular weight of 720.24 g/mol. Its IUPAC name is (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123332994
• Molecular Formula: C35H47ClFN5O8
• Molecular Weight: 720.24 g/mol
• Exact Mass: 719.31
• IUPAC Name: (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• SMILES: CCOc1c(F)cc(C2=C[C@]3(C[C@@H](C(=O)N[C@@H](CC4CC4)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)CC4CCOCC4)C(C)(C)C)C3)ON2)cc1Cl
• InChI: InChI=1S/C35H47ClFN5O8/c1-5-49-29-22(36)14-21(15-23(29)37)25-16-35(50-41-25)17-26(32(46)39-24(12-19-6-7-19)28(44)31(38)45)42(18-35)33(47)30(34(2,3)4)40-27(43)13-20-8-10-48-11-9-20/h14-16,19-20,24,26,30,41H,5-13,17-18H2,1-4H3,(H2,38,45)(H,39,46)(H,40,43)/t24-,26-,30+,35+/m0/s1
• InChIKey: DQZZRLNWBLMLQR-RZCMJSRUSA-N
• XLogP: 2.78
• TPSA: 178.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.24
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123332994) is (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is CCOc1c(F)cc(C2=C[C@]3(C[C@@H](C(=O)N[C@@H](CC4CC4)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)CC4CCOCC4)C(C)(C)C)C3)ON2)cc1Cl.

What is the InChIKey of (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The InChIKey is DQZZRLNWBLMLQR-RZCMJSRUSA-N. The full InChI is InChI=1S/C35H47ClFN5O8/c1-5-49-29-22(36)14-21(15-23(29)37)25-16-35(50-41-25)17-26(32(46)39-24(12-19-6-7-19)28(44)31(38)45)42(18-35)33(47)30(34(2,3)4)40-27(43)13-20-8-10-48-11-9-20/h14-16,19-20,24,26,30,41H,5-13,17-18H2,1-4H3,(H2,38,45)(H,39,46)(H,40,43)/t24-,26-,30+,35+/m0/s1.

What are the key properties of (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

(5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 720.24 g/mol, XLogP of 2.78, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-(3-chloro-4-ethoxy-5-fluorophenyl)-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123332994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).