(3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide

C34H46ClFN4O6 — CID 123805821

About (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide

(3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide (PubChem CID 123805821) has the molecular formula C34H46ClFN4O6 and a molecular weight of 661.22 g/mol. Its IUPAC name is (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide.

Molecular Properties

• Compound Name: (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide
• PubChem CID: 123805821
• Molecular Formula: C34H46ClFN4O6
• Molecular Weight: 661.22 g/mol
• Exact Mass: 660.31
• IUPAC Name: (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide
• SMILES: CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3ccc(F)c(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C34H46ClFN4O6/c1-5-9-22(29(43)31(37)44)16-27(41)26-18-34(17-25(39-46-34)21-12-13-24(36)23(35)15-21)19-40(26)32(45)30(33(2,3)4)38-28(42)14-20-10-7-6-8-11-20/h12-13,15,20,22,26,30H,5-11,14,16-19H2,1-4H3,(H2,37,44)(H,38,42)/t22?,26-,30+,34+/m0/s1
• InChIKey: CRQGRJIOZJODNV-PTUKOUIVSA-N
• XLogP: 4.87
• TPSA: 148.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.22
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide?

The IUPAC name of (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide (CID 123805821) is (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide.

What is the SMILES notation for (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide?

The canonical SMILES for (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide is CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3ccc(F)c(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide?

The InChIKey is CRQGRJIOZJODNV-PTUKOUIVSA-N. The full InChI is InChI=1S/C34H46ClFN4O6/c1-5-9-22(29(43)31(37)44)16-27(41)26-18-34(17-25(39-46-34)21-12-13-24(36)23(35)15-21)19-40(26)32(45)30(33(2,3)4)38-28(42)14-20-10-7-6-8-11-20/h12-13,15,20,22,26,30H,5-11,14,16-19H2,1-4H3,(H2,37,44)(H,38,42)/t22?,26-,30+,34+/m0/s1.

What are the key properties of (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide?

(3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide has a molecular weight of 661.22 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[(5S,8S)-3-(3-chloro-4-fluorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-2-oxoethyl]-2-oxohexanamide is sourced from PubChem (CID 123805821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).