cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H55N3O8 — CID 123987229

About cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123987229) has the molecular formula C38H55N3O8 and a molecular weight of 681.87 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123987229
• Molecular Formula: C38H55N3O8
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.40
• IUPAC Name: cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@H](CC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)C(=O)CC
• InChI: InChI=1S/C38H55N3O8/c1-9-14-25(32(44)30(42)10-2)19-31(43)29-21-38(20-28(40-49-38)26-17-23(4)33(47-11-3)24(5)18-26)22-41(29)35(45)34(37(6,7)8)39-36(46)48-27-15-12-13-16-27/h17-18,25,27,29,34H,9-16,19-22H2,1-8H3,(H,39,46)/t25-,29+,34-,38-/m1/s1
• InChIKey: SZXHIXZUXSQJCN-QYAXMCTCSA-N
• XLogP: 6.17
• TPSA: 140.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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 cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123987229) is cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](CC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)C(=O)CC.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SZXHIXZUXSQJCN-QYAXMCTCSA-N. The full InChI is InChI=1S/C38H55N3O8/c1-9-14-25(32(44)30(42)10-2)19-31(43)29-21-38(20-28(40-49-38)26-17-23(4)33(47-11-3)24(5)18-26)22-41(29)35(45)34(37(6,7)8)39-36(46)48-27-15-12-13-16-27/h17-18,25,27,29,34H,9-16,19-22H2,1-8H3,(H,39,46)/t25-,29+,34-,38-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 681.87 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).