tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H54ClN3O9 — CID 123690808

About tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123690808) has the molecular formula C38H54ClN3O9 and a molecular weight of 732.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123690808
• Molecular Formula: C38H54ClN3O9
• Molecular Weight: 732.31 g/mol
• Exact Mass: 731.35
• IUPAC Name: tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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(Cl)c(OCC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C38H54ClN3O9/c1-10-12-23(32(45)29(44)15-22-13-14-22)16-28(43)27-20-38(19-26(41-51-38)24-17-25(39)31(49-11-2)18-30(24)48-9)21-42(27)34(46)33(36(3,4)5)40-35(47)50-37(6,7)8/h17-18,22-23,27,33H,10-16,19-21H2,1-9H3,(H,40,47)/t23-,27+,33-,38-/m1/s1
• InChIKey: JLYPPCCWVCIUNL-BNDGZNTPSA-N
• XLogP: 6.46
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.31
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123690808) is tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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(Cl)c(OCC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JLYPPCCWVCIUNL-BNDGZNTPSA-N. The full InChI is InChI=1S/C38H54ClN3O9/c1-10-12-23(32(45)29(44)15-22-13-14-22)16-28(43)27-20-38(19-26(41-51-38)24-17-25(39)31(49-11-2)18-30(24)48-9)21-42(27)34(46)33(36(3,4)5)40-35(47)50-37(6,7)8/h17-18,22-23,27,33H,10-16,19-21H2,1-9H3,(H,40,47)/t23-,27+,33-,38-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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 732.31 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(5S,8S)-3-(5-chloro-4-ethoxy-2-methoxyphenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-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 123690808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).