N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

C29H40N4O5S — CID 125007599

About N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (PubChem CID 125007599) has the molecular formula C29H40N4O5S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• PubChem CID: 125007599
• Molecular Formula: C29H40N4O5S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CN2CCC[C@@]3(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)CO3)cc1
• InChI: InChI=1S/C29H40N4O5S/c1-21(2)16-26-18-38-29(20-33(26)39(36,37)27-12-6-22(3)7-13-27)14-5-15-32(19-29)17-28(35)31-25-10-8-24(9-11-25)30-23(4)34/h6-13,21,26H,5,14-20H2,1-4H3,(H,30,34)(H,31,35)/t26-,29+/m0/s1
• InChIKey: UOUMRQVFFDIJQR-LITSAYRRSA-N
• XLogP: 3.86
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The IUPAC name of N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (CID 125007599) is N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

What is the SMILES notation for N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The canonical SMILES for N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is CC(=O)Nc1ccc(NC(=O)CN2CCC[C@@]3(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)CO3)cc1.

What is the InChIKey of N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The InChIKey is UOUMRQVFFDIJQR-LITSAYRRSA-N. The full InChI is InChI=1S/C29H40N4O5S/c1-21(2)16-26-18-38-29(20-33(26)39(36,37)27-12-6-22(3)7-13-27)14-5-15-32(19-29)17-28(35)31-25-10-8-24(9-11-25)30-23(4)34/h6-13,21,26H,5,14-20H2,1-4H3,(H,30,34)(H,31,35)/t26-,29+/m0/s1.

What are the key properties of N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide has a molecular weight of 556.73 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is sourced from PubChem (CID 125007599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).