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

C29H36BrClN4O4 — CID 69208634

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

cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride (PubChem CID 69208634) has the molecular formula C29H36BrClN4O4 and a molecular weight of 619.99 g/mol. Its IUPAC name is cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride
• PubChem CID: 69208634
• Molecular Formula: C29H36BrClN4O4
• Molecular Weight: 619.99 g/mol
• Exact Mass: 618.16
• IUPAC Name: cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride
• SMILES: Cl.O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)OC1CCCC1
• InChI: InChI=1S/C29H35BrN4O4.ClH/c30-23-12-10-21(11-13-23)20-34-26(35)29(32-27(34)36)15-18-33(19-16-29)17-14-25(22-6-2-1-3-7-22)31-28(37)38-24-8-4-5-9-24;/h1-3,6-7,10-13,24-25H,4-5,8-9,14-20H2,(H,31,37)(H,32,36);1H/t25-;/m0./s1
• InChIKey: NNMBJJYBWHSQOY-UQIIZPHYSA-N
• XLogP: 5.56
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.99
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride (CID 69208634) is cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride.

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

The canonical SMILES for cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride is Cl.O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)OC1CCCC1.

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

The InChIKey is NNMBJJYBWHSQOY-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H35BrN4O4.ClH/c30-23-12-10-21(11-13-23)20-34-26(35)29(32-27(34)36)15-18-33(19-16-29)17-14-25(22-6-2-1-3-7-22)31-28(37)38-24-8-4-5-9-24;/h1-3,6-7,10-13,24-25H,4-5,8-9,14-20H2,(H,31,37)(H,32,36);1H/t25-;/m0./s1.

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

cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride has a molecular weight of 619.99 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate;hydrochloride is sourced from PubChem (CID 69208634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).