(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C40H60N4O7 — CID 58331885

About (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 58331885) has the molecular formula C40H60N4O7 and a molecular weight of 708.94 g/mol. Its IUPAC name is (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 58331885
• Molecular Formula: C40H60N4O7
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.45
• IUPAC Name: (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1
• InChI: InChI=1S/C40H60N4O7/c1-8-12-29(34(47)32(45)19-27-15-16-27)41-37(48)31-22-40(21-30(43-51-40)28-17-24(2)35(50-7)25(3)18-28)23-44(31)38(49)36(39(4,5)6)42-33(46)20-26-13-10-9-11-14-26/h17-18,26-27,29,31,34,36,47H,8-16,19-23H2,1-7H3,(H,41,48)(H,42,46)/t29-,31-,34?,36+,40+/m0/s1
• InChIKey: VFAQZPHYYGCNEH-AJAMTFGLSA-N
• XLogP: 5.29
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 58331885) is (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

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

The canonical SMILES for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1.

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

The InChIKey is VFAQZPHYYGCNEH-AJAMTFGLSA-N. The full InChI is InChI=1S/C40H60N4O7/c1-8-12-29(34(47)32(45)19-27-15-16-27)41-37(48)31-22-40(21-30(43-51-40)28-17-24(2)35(50-7)25(3)18-28)23-44(31)38(49)36(39(4,5)6)42-33(46)20-26-13-10-9-11-14-26/h17-18,26-27,29,31,34,36,47H,8-16,19-23H2,1-7H3,(H,41,48)(H,42,46)/t29-,31-,34?,36+,40+/m0/s1.

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

(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 708.94 g/mol, XLogP of 5.29, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]-3-(4-methoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 58331885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).