N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide

C30H31BrN4O3 — CID 11433114

About N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide

N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide (PubChem CID 11433114) has the molecular formula C30H31BrN4O3 and a molecular weight of 575.51 g/mol. Its IUPAC name is N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide
• PubChem CID: 11433114
• Molecular Formula: C30H31BrN4O3
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.16
• IUPAC Name: N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide
• SMILES: O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31BrN4O3/c31-25-13-11-22(12-14-25)21-35-28(37)30(33-29(35)38)16-19-34(20-17-30)18-15-26(23-7-3-1-4-8-23)32-27(36)24-9-5-2-6-10-24/h1-14,26H,15-21H2,(H,32,36)(H,33,38)/t26-/m0/s1
• InChIKey: QJEDFXRVXPVEFY-SANMLTNESA-N
• XLogP: 4.90
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide?

The IUPAC name of N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide (CID 11433114) is N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide.

What is the SMILES notation for N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide?

The canonical SMILES for N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide is O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide?

The InChIKey is QJEDFXRVXPVEFY-SANMLTNESA-N. The full InChI is InChI=1S/C30H31BrN4O3/c31-25-13-11-22(12-14-25)21-35-28(37)30(33-29(35)38)16-19-34(20-17-30)18-15-26(23-7-3-1-4-8-23)32-27(36)24-9-5-2-6-10-24/h1-14,26H,15-21H2,(H,32,36)(H,33,38)/t26-/m0/s1.

What are the key properties of N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide?

N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide has a molecular weight of 575.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide is sourced from PubChem (CID 11433114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).