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

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

N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 11353407) has the molecular formula C28H33BrN4O3 and a molecular weight of 553.50 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]cyclobutanecarboxamide.

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]cyclobutanecarboxamide
PubChem CID	11353407
Molecular Formula	C28H33BrN4O3
Molecular Weight	553.50 g/mol
Exact Mass	552.17
IUPAC Name	N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILES	O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)C1CCC1
InChI	InChI=1S/C28H33BrN4O3/c29-23-11-9-20(10-12-23)19-33-26(35)28(31-27(33)36)14-17-32(18-15-28)16-13-24(21-5-2-1-3-6-21)30-25(34)22-7-4-8-22/h1-3,5-6,9-12,22,24H,4,7-8,13-19H2,(H,30,34)(H,31,36)/t24-/m0/s1
InChIKey	SVUSMQASWIVPSS-DEOSSOPVSA-N
XLogP	4.38
TPSA	81.75 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

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]cyclobutanecarboxamide?

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]cyclobutanecarboxamide (CID 11353407) is N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide.

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]cyclobutanecarboxamide?

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]cyclobutanecarboxamide is O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)C1CCC1.

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]cyclobutanecarboxamide?

The InChIKey is SVUSMQASWIVPSS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33BrN4O3/c29-23-11-9-20(10-12-23)19-33-26(35)28(31-27(33)36)14-17-32(18-15-28)16-13-24(21-5-2-1-3-6-21)30-25(34)22-7-4-8-22/h1-3,5-6,9-12,22,24H,4,7-8,13-19H2,(H,30,34)(H,31,36)/t24-/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]cyclobutanecarboxamide?

N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 553.50 g/mol, XLogP of 4.38, 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]cyclobutanecarboxamide is sourced from PubChem (CID 11353407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).