tert-butyl 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

C37H55N3O8 — CID 123961375

About tert-butyl 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

tert-butyl 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 123961375) has the molecular formula C37H55N3O8 and a molecular weight of 669.86 g/mol. Its IUPAC name is tert-butyl 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: tert-butyl 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: 123961375
• Molecular Formula: C37H55N3O8
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.40
• IUPAC Name: tert-butyl 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)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)CC
• InChI: InChI=1S/C37H55N3O8/c1-12-15-24(30(43)28(41)13-2)18-29(42)27-20-37(19-26(39-48-37)25-16-22(4)31(46-14-3)23(5)17-25)21-40(27)33(44)32(35(6,7)8)38-34(45)47-36(9,10)11/h16-17,24,27,32H,12-15,18-21H2,1-11H3,(H,38,45)/t24-,27+,32-,37-/m1/s1
• InChIKey: CEMBBLYWTYBCOG-JACJYTENSA-N
• XLogP: 6.03
• TPSA: 140.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	6.03
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)-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 tert-butyl 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 123961375) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)CC.

What is the InChIKey of tert-butyl 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 CEMBBLYWTYBCOG-JACJYTENSA-N. The full InChI is InChI=1S/C37H55N3O8/c1-12-15-24(30(43)28(41)13-2)18-29(42)27-20-37(19-26(39-48-37)25-16-22(4)31(46-14-3)23(5)17-25)21-40(27)33(44)32(35(6,7)8)38-34(45)47-36(9,10)11/h16-17,24,27,32H,12-15,18-21H2,1-11H3,(H,38,45)/t24-,27+,32-,37-/m1/s1.

What are the key properties of tert-butyl 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?

tert-butyl 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 669.86 g/mol, XLogP of 6.03, 13 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)-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 123961375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).