(3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C28H35N3O5 — CID 93138095

About (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138095) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93138095
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc(OC)c3)CC2)N1C(=O)c1ccccc1C
• InChI: InChI=1S/C28H35N3O5/c1-5-20(3)29-25(32)24-18-36-28(31(24)27(34)23-12-7-6-9-19(23)2)13-15-30(16-14-28)26(33)21-10-8-11-22(17-21)35-4/h6-12,17,20,24H,5,13-16,18H2,1-4H3,(H,29,32)/t20-,24+/m1/s1
• InChIKey: JFQUTOMZRHFAIN-YKSBVNFPSA-N
• XLogP: 3.39
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138095) is (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CC[C@@H](C)NC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc(OC)c3)CC2)N1C(=O)c1ccccc1C.

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

The InChIKey is JFQUTOMZRHFAIN-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-5-20(3)29-25(32)24-18-36-28(31(24)27(34)23-12-7-6-9-19(23)2)13-15-30(16-14-28)26(33)21-10-8-11-22(17-21)35-4/h6-12,17,20,24H,5,13-16,18H2,1-4H3,(H,29,32)/t20-,24+/m1/s1.

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

(3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).