(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C42H53Cl2N7O7 — CID 58331791

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 58331791) has the molecular formula C42H53Cl2N7O7 and a molecular weight of 838.83 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 58331791
• Molecular Formula: C42H53Cl2N7O7
• Molecular Weight: 838.83 g/mol
• Exact Mass: 837.34
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CC(c3c(Cl)cccc3Cl)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C42H53Cl2N7O7/c1-5-10-29(35(53)39(56)47-25-15-16-25)48-38(55)32-21-42(20-30(50-58-42)34-27(43)13-9-14-28(34)44)23-51(32)40(57)36(41(2,3)4)49-37(54)26(24-11-7-6-8-12-24)19-33(52)31-22-45-17-18-46-31/h9,13-14,17-18,22,24-26,29,32,36H,5-8,10-12,15-16,19-21,23H2,1-4H3,(H,47,56)(H,48,55)(H,49,54)/t26-,29-,32-,36+,42-/m0/s1
• InChIKey: LXKUOEZENISWBH-KKZJHXPNSA-N
• XLogP: 5.38
• TPSA: 189.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.83
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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 (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 58331791) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CC(c3c(Cl)cccc3Cl)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is LXKUOEZENISWBH-KKZJHXPNSA-N. The full InChI is InChI=1S/C42H53Cl2N7O7/c1-5-10-29(35(53)39(56)47-25-15-16-25)48-38(55)32-21-42(20-30(50-58-42)34-27(43)13-9-14-28(34)44)23-51(32)40(57)36(41(2,3)4)49-37(54)26(24-11-7-6-8-12-24)19-33(52)31-22-45-17-18-46-31/h9,13-14,17-18,22,24-26,29,32,36H,5-8,10-12,15-16,19-21,23H2,1-4H3,(H,47,56)(H,48,55)(H,49,54)/t26-,29-,32-,36+,42-/m0/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 838.83 g/mol, XLogP of 5.38, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,6-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 58331791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).