[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane

C75H110Cl2N8O14 — CID 157437289

About [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane

[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane (PubChem CID 157437289) has the molecular formula C75H110Cl2N8O14 and a molecular weight of 1418.65 g/mol. Its IUPAC name is [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane.

Molecular Properties

• Compound Name: [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane
• PubChem CID: 157437289
• Molecular Formula: C75H110Cl2N8O14
• Molecular Weight: 1418.65 g/mol
• Exact Mass: 1416.75
• IUPAC Name: [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane
• SMILES: C.CCC[C@H](OC(=O)[C@@H]1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](OC(=O)[C@@H]1C[C@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/2C37H53ClN4O7.CH4/c2*1-5-10-28(31(45)33(46)39-25-15-16-25)49-35(48)27-19-37(20-30(44)41(21-37)26-14-9-13-24(38)18-26)22-42(27)34(47)32(36(2,3)4)40-29(43)17-23-11-7-6-8-12-23;/h2*9,13-14,18,23,25,27-28,31-32,45H,5-8,10-12,15-17,19-22H2,1-4H3,(H,39,46)(H,40,43);1H4/t27-,28-,31?,32+,37+;27-,28-,31?,32+,37-;/m00./s1
• InChIKey: BRGHVQLBQNPMPN-NFJIXONASA-N
• XLogP: 9.67
• TPSA: 290.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.65
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane?

The IUPAC name of [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane (CID 157437289) is [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane.

What is the SMILES notation for [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane?

The canonical SMILES for [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane is C.CCC[C@H](OC(=O)[C@@H]1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](OC(=O)[C@@H]1C[C@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane?

The InChIKey is BRGHVQLBQNPMPN-NFJIXONASA-N. The full InChI is InChI=1S/2C37H53ClN4O7.CH4/c2*1-5-10-28(31(45)33(46)39-25-15-16-25)49-35(48)27-19-37(20-30(44)41(21-37)26-14-9-13-24(38)18-26)22-42(27)34(47)32(36(2,3)4)40-29(43)17-23-11-7-6-8-12-23;/h2*9,13-14,18,23,25,27-28,31-32,45H,5-8,10-12,15-17,19-22H2,1-4H3,(H,39,46)(H,40,43);1H4/t27-,28-,31?,32+,37+;27-,28-,31?,32+,37-;/m00./s1.

What are the key properties of [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane?

[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane has a molecular weight of 1418.65 g/mol, XLogP of 9.67, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane is sourced from PubChem (CID 157437289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).