[(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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

C38H58N4O8 — CID 123445913

About [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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

[(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 123445913) has the molecular formula C38H58N4O8 and a molecular weight of 698.90 g/mol. Its IUPAC name is [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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: [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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: 123445913
• Molecular Formula: C38H58N4O8
• Molecular Weight: 698.90 g/mol
• Exact Mass: 698.43
• IUPAC Name: [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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](NC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@@H](C)CC(C)C)C(C)(C)C)C(=O)C(=O)CC
• InChI: InChI=1S/C38H58N4O8/c1-12-15-27(31(44)30(43)13-2)39-34(45)29-20-38(19-28(41-50-38)26-17-23(6)32(48-14-3)24(7)18-26)21-42(29)35(46)33(37(9,10)11)40-36(47)49-25(8)16-22(4)5/h17-18,22,25,27,29,33H,12-16,19-21H2,1-11H3,(H,39,45)(H,40,47)/t25-,27-,29-,33+,38+/m0/s1
• InChIKey: LCHDUAKCMRDMFQ-TXLUWYQKSA-N
• XLogP: 5.57
• TPSA: 152.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.90
LogP ≤ 5	5.57
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 [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 123445913) is [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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](NC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@@H](C)CC(C)C)C(C)(C)C)C(=O)C(=O)CC.

What is the InChIKey of [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 LCHDUAKCMRDMFQ-TXLUWYQKSA-N. The full InChI is InChI=1S/C38H58N4O8/c1-12-15-27(31(44)30(43)13-2)39-34(45)29-20-38(19-28(41-50-38)26-17-23(6)32(48-14-3)24(7)18-26)21-42(29)35(46)33(37(9,10)11)40-36(47)49-25(8)16-22(4)5/h17-18,22,25,27,29,33H,12-16,19-21H2,1-11H3,(H,39,45)(H,40,47)/t25-,27-,29-,33+,38+/m0/s1.

What are the key properties of [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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?

[(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 698.90 g/mol, XLogP of 5.57, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-methylpentan-2-yl] N-[(2S)-1-[(5S,8S)-8-[[(4S)-5,6-dioxooctan-4-yl]carbamoyl]-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 123445913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).