(5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C39H53ClN4O8 — CID 58331892

About (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 58331892) has the molecular formula C39H53ClN4O8 and a molecular weight of 741.33 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 58331892
• Molecular Formula: C39H53ClN4O8
• Molecular Weight: 741.33 g/mol
• Exact Mass: 740.36
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCC2(CC1)OCCO2)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C39H53ClN4O8/c1-5-7-28(33(47)31(45)18-24-10-11-24)41-35(48)30-22-38(21-29(43-52-38)26-8-6-9-27(40)20-26)23-44(30)36(49)34(37(2,3)4)42-32(46)19-25-12-14-39(15-13-25)50-16-17-51-39/h6,8-9,20,24-25,28,30,34H,5,7,10-19,21-23H2,1-4H3,(H,41,48)(H,42,46)/t28-,30-,34+,38+/m0/s1
• InChIKey: GZUFPNCMPYTRGL-UKKIMRRVSA-N
• XLogP: 4.88
• TPSA: 152.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.33
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 58331892) is (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCC2(CC1)OCCO2)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is GZUFPNCMPYTRGL-UKKIMRRVSA-N. The full InChI is InChI=1S/C39H53ClN4O8/c1-5-7-28(33(47)31(45)18-24-10-11-24)41-35(48)30-22-38(21-29(43-52-38)26-8-6-9-27(40)20-26)23-44(30)36(49)34(37(2,3)4)42-32(46)19-25-12-14-39(15-13-25)50-16-17-51-39/h6,8-9,20,24-25,28,30,34H,5,7,10-19,21-23H2,1-4H3,(H,41,48)(H,42,46)/t28-,30-,34+,38+/m0/s1.

What are the key properties of (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 741.33 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-7-[(2S)-2-[[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 58331892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).