(5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C38H54ClN5O7 — CID 123463775

About (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123463775) has the molecular formula C38H54ClN5O7 and a molecular weight of 728.33 g/mol. Its IUPAC name is (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123463775
• Molecular Formula: C38H54ClN5O7
• Molecular Weight: 728.33 g/mol
• Exact Mass: 727.37
• IUPAC Name: (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cc(C)c(OC)c(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H54ClN5O7/c1-7-11-27(31(46)35(48)40-25-14-15-25)41-34(47)29-20-38(19-28(43-51-38)24-16-22(2)32(50-6)26(39)18-24)21-44(29)36(49)33(37(3,4)5)42-30(45)17-23-12-9-8-10-13-23/h16,18-19,23,25,27,29,33,43H,7-15,17,20-21H2,1-6H3,(H,40,48)(H,41,47)(H,42,45)/t27-,29-,33+,38+/m0/s1
• InChIKey: SJTMVLJIJZPSRE-JFAONPLOSA-N
• XLogP: 4.51
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.33
LogP ≤ 5	4.51
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 (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123463775) is (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cc(C)c(OC)c(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The InChIKey is SJTMVLJIJZPSRE-JFAONPLOSA-N. The full InChI is InChI=1S/C38H54ClN5O7/c1-7-11-27(31(46)35(48)40-25-14-15-25)41-34(47)29-20-38(19-28(43-51-38)24-16-22(2)32(50-6)26(39)18-24)21-44(29)36(49)33(37(3,4)5)42-30(45)17-23-12-9-8-10-13-23/h16,18-19,23,25,27,29,33,43H,7-15,17,20-21H2,1-6H3,(H,40,48)(H,41,47)(H,42,45)/t27-,29-,33+,38+/m0/s1.

What are the key properties of (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

(5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 728.33 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chloro-4-methoxy-5-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123463775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).