benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H47N5O9 — CID 123986447

About benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123986447) has the molecular formula C37H47N5O9 and a molecular weight of 705.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123986447
• Molecular Formula: C37H47N5O9
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.34
• IUPAC Name: benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(C2=C[C@]3(C[C@@H](C(=O)NC(CC4CCC4)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)(C)C)C3)ON2)c(OC)c1
• InChI: InChI=1S/C37H47N5O9/c1-36(2,3)31(40-35(47)50-20-23-10-7-6-8-11-23)34(46)42-21-37(18-27(41-51-37)25-15-14-24(48-4)17-29(25)49-5)19-28(42)33(45)39-26(30(43)32(38)44)16-22-12-9-13-22/h6-8,10-11,14-15,17-18,22,26,28,31,41H,9,12-13,16,19-21H2,1-5H3,(H2,38,44)(H,39,45)(H,40,47)/t26?,28-,31+,37+/m0/s1
• InChIKey: YQQCXTWTKSLYSX-UNSPIUEYSA-N
• XLogP: 2.99
• TPSA: 187.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123986447) is benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc(C2=C[C@]3(C[C@@H](C(=O)NC(CC4CCC4)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)(C)C)C3)ON2)c(OC)c1.

What is the InChIKey of benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YQQCXTWTKSLYSX-UNSPIUEYSA-N. The full InChI is InChI=1S/C37H47N5O9/c1-36(2,3)31(40-35(47)50-20-23-10-7-6-8-11-23)34(46)42-21-37(18-27(41-51-37)25-15-14-24(48-4)17-29(25)49-5)19-28(42)33(45)39-26(30(43)32(38)44)16-22-12-9-13-22/h6-8,10-11,14-15,17-18,22,26,28,31,41H,9,12-13,16,19-21H2,1-5H3,(H2,38,44)(H,39,45)(H,40,47)/t26?,28-,31+,37+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 705.81 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(5S,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123986447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).