tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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

C39H57N3O8 — CID 157153795

About tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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

tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 157153795) has the molecular formula C39H57N3O8 and a molecular weight of 695.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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: tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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: 157153795
• Molecular Formula: C39H57N3O8
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.41
• IUPAC Name: tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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: CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC1CC1
• InChI: InChI=1S/C39H57N3O8/c1-11-13-30(43)32(45)27(18-25-14-15-25)19-31(44)29-21-39(20-28(41-50-39)26-16-23(3)33(48-12-2)24(4)17-26)22-42(29)35(46)34(37(5,6)7)40-36(47)49-38(8,9)10/h16-17,25,27,29,34H,11-15,18-22H2,1-10H3,(H,40,47)/t27-,29+,34-,39-/m1/s1
• InChIKey: ALOLYOBLZHAHRW-BUENGCGLSA-N
• XLogP: 6.42
• TPSA: 140.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	6.42
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 tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 157153795) is tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 ALOLYOBLZHAHRW-BUENGCGLSA-N. The full InChI is InChI=1S/C39H57N3O8/c1-11-13-30(43)32(45)27(18-25-14-15-25)19-31(44)29-21-39(20-28(41-50-39)26-16-23(3)33(48-12-2)24(4)17-26)22-42(29)35(46)34(37(5,6)7)40-36(47)49-38(8,9)10/h16-17,25,27,29,34H,11-15,18-22H2,1-10H3,(H,40,47)/t27-,29+,34-,39-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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?

tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 695.90 g/mol, XLogP of 6.42, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(5S,8S)-8-[(3R)-3-(cyclopropylmethyl)-4,5-dioxooctanoyl]-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 157153795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).