benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H44ClN5O7 — CID 123348900

About benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123348900) has the molecular formula C36H44ClN5O7 and a molecular weight of 694.23 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123348900
• Molecular Formula: C36H44ClN5O7
• Molecular Weight: 694.23 g/mol
• Exact Mass: 693.29
• IUPAC Name: benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H44ClN5O7/c1-5-10-26(29(43)32(45)38-25-15-16-25)39-31(44)28-19-36(18-27(41-49-36)23-13-9-14-24(37)17-23)21-42(28)33(46)30(35(2,3)4)40-34(47)48-20-22-11-7-6-8-12-22/h6-9,11-14,17-18,25-26,28,30,41H,5,10,15-16,19-21H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t26-,28-,30+,36+/m0/s1
• InChIKey: UFBYLBVMTSXEJG-DUSALVRLSA-N
• XLogP: 4.03
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.23
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123348900) is benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UFBYLBVMTSXEJG-DUSALVRLSA-N. The full InChI is InChI=1S/C36H44ClN5O7/c1-5-10-26(29(43)32(45)38-25-15-16-25)39-31(44)28-19-36(18-27(41-49-36)23-13-9-14-24(37)17-23)21-42(28)33(46)30(35(2,3)4)40-34(47)48-20-22-11-7-6-8-12-22/h6-9,11-14,17-18,25-26,28,30,41H,5,10,15-16,19-21H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t26-,28-,30+,36+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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 694.23 g/mol, XLogP of 4.03, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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 123348900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).