(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C39H55ClN8O6 — CID 143418679

About (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 143418679) has the molecular formula C39H55ClN8O6 and a molecular weight of 767.37 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 143418679
• Molecular Formula: C39H55ClN8O6
• Molecular Weight: 767.37 g/mol
• Exact Mass: 766.39
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC1=CNNN1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H55ClN8O6/c1-5-10-29(32(49)36(52)42-26-15-16-26)43-35(51)31-20-39(19-30(46-54-39)24-13-9-14-25(40)17-24)22-48(31)37(53)33(38(2,3)4)44-34(50)28(18-27-21-41-47-45-27)23-11-7-6-8-12-23/h9,13-14,17,21,23,26,28-29,31,33,41,45,47H,5-8,10-12,15-16,18-20,22H2,1-4H3,(H,42,52)(H,43,51)(H,44,50)/t28-,29-,31-,33+,39+/m0/s1
• InChIKey: RMEBCOBJZSCERP-OAWLLCKXSA-N
• XLogP: 3.51
• TPSA: 182.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.37
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
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 (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 143418679) is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC1=CNNN1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is RMEBCOBJZSCERP-OAWLLCKXSA-N. The full InChI is InChI=1S/C39H55ClN8O6/c1-5-10-29(32(49)36(52)42-26-15-16-26)43-35(51)31-20-39(19-30(46-54-39)24-13-9-14-25(40)17-24)22-48(31)37(53)33(38(2,3)4)44-34(50)28(18-27-21-41-47-45-27)23-11-7-6-8-12-23/h9,13-14,17,21,23,26,28-29,31,33,41,45,47H,5-8,10-12,15-16,18-20,22H2,1-4H3,(H,42,52)(H,43,51)(H,44,50)/t28-,29-,31-,33+,39+/m0/s1.

What are the key properties of (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 767.37 g/mol, XLogP of 3.51, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[[(2S)-2-cyclohexyl-3-(2,3-dihydro-1H-triazol-4-yl)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 143418679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).