(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C42H56ClN5O7 — CID 123839690

About (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123839690) has the molecular formula C42H56ClN5O7 and a molecular weight of 778.39 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-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-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123839690
• Molecular Formula: C42H56ClN5O7
• Molecular Weight: 778.39 g/mol
• Exact Mass: 777.39
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-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(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1cccc(OC)c1
• InChI: InChI=1S/C42H56ClN5O7/c1-7-13-32(36(50)39(52)44-26(2)28-16-12-19-31(22-28)54-6)45-38(51)34-24-42(23-33(47-55-42)29-17-11-18-30(43)21-29)25-48(34)40(53)37(41(3,4)5)46-35(49)20-27-14-9-8-10-15-27/h11-12,16-19,21-23,26-27,32,34,37,47H,7-10,13-15,20,24-25H2,1-6H3,(H,44,52)(H,45,51)(H,46,49)/t26-,32-,34-,37+,42+/m0/s1
• InChIKey: KTOAHXRUGYBIOC-XVXREOBRSA-N
• XLogP: 5.80
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.39
LogP ≤ 5	5.80
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-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-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-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123839690) is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-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-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-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-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-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(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1cccc(OC)c1.

What is the InChIKey of (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The InChIKey is KTOAHXRUGYBIOC-XVXREOBRSA-N. The full InChI is InChI=1S/C42H56ClN5O7/c1-7-13-32(36(50)39(52)44-26(2)28-16-12-19-31(22-28)54-6)45-38(51)34-24-42(23-33(47-55-42)29-17-11-18-30(43)21-29)25-48(34)40(53)37(41(3,4)5)46-35(49)20-27-14-9-8-10-15-27/h11-12,16-19,21-23,26-27,32,34,37,47H,7-10,13-15,20,24-25H2,1-6H3,(H,44,52)(H,45,51)(H,46,49)/t26-,32-,34-,37+,42+/m0/s1.

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

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 778.39 g/mol, XLogP of 5.80, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123839690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).