(3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C30H39N3O4 — CID 93137751

About (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137751) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137751
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H](C)c2ccccc2)COC12CCN(C(=O)CC(C)(C)C)CC2
• InChI: InChI=1S/C30H39N3O4/c1-21-11-9-10-14-24(21)28(36)33-25(27(35)31-22(2)23-12-7-6-8-13-23)20-37-30(33)15-17-32(18-16-30)26(34)19-29(3,4)5/h6-14,22,25H,15-20H2,1-5H3,(H,31,35)/t22-,25-/m0/s1
• InChIKey: FEFHJOMVJDYRGF-DHLKQENFSA-N
• XLogP: 4.47
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137751) is (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H](C)c2ccccc2)COC12CCN(C(=O)CC(C)(C)C)CC2.

What is the InChIKey of (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is FEFHJOMVJDYRGF-DHLKQENFSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-21-11-9-10-14-24(21)28(36)33-25(27(35)31-22(2)23-12-7-6-8-13-23)20-37-30(33)15-17-32(18-16-30)26(34)19-29(3,4)5/h6-14,22,25H,15-20H2,1-5H3,(H,31,35)/t22-,25-/m0/s1.

What are the key properties of (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).