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

C36H47BrN4O5 — CID 163415922

IUPACN-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;cyclopentanecarboxylic acid
SMILESO=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)C1CCCCC1.O=C(O)C1CCCC1
InChIInChI=1S/C30H37BrN4O3.C6H10O2/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;7-6(8)5-3-1-2-4-5/h1,3-4,7-8,11-14,24,26H,2,5-6,9-10,15-21H2,(H,32,36)(H,33,38);5H,1-4H2,(H,7,8)/t26-;/m0./s1
InChIKeyAEJMCOJMIKSJKR-SNYZSRNZSA-N
MW695.70 g/mol
LogP6.42
Rot. Bonds9

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

N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;cyclopentanecarboxylic acid (PubChem CID 163415922) has the molecular formula C36H47BrN4O5 and a molecular weight of 695.70 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]cyclohexanecarboxamide;cyclopentanecarboxylic acid.

Molecular Properties

Compound NameN-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;cyclopentanecarboxylic acid
PubChem CID163415922
Molecular FormulaC36H47BrN4O5
Molecular Weight695.70 g/mol
Exact Mass694.27
IUPAC NameN-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;cyclopentanecarboxylic acid
SMILESO=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)C1CCCCC1.O=C(O)C1CCCC1
InChIInChI=1S/C30H37BrN4O3.C6H10O2/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;7-6(8)5-3-1-2-4-5/h1,3-4,7-8,11-14,24,26H,2,5-6,9-10,15-21H2,(H,32,36)(H,33,38);5H,1-4H2,(H,7,8)/t26-;/m0./s1
InChIKeyAEJMCOJMIKSJKR-SNYZSRNZSA-N
XLogP6.42
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]cyclohexanecarboxamide;cyclopentanecarboxylic acid?
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]cyclohexanecarboxamide;cyclopentanecarboxylic acid (CID 163415922) is N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;cyclopentanecarboxylic acid.
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]cyclohexanecarboxamide;cyclopentanecarboxylic acid?
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]cyclohexanecarboxamide;cyclopentanecarboxylic acid is O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1)C1CCCCC1.O=C(O)C1CCCC1.
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]cyclohexanecarboxamide;cyclopentanecarboxylic acid?
The InChIKey is AEJMCOJMIKSJKR-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H37BrN4O3.C6H10O2/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;7-6(8)5-3-1-2-4-5/h1,3-4,7-8,11-14,24,26H,2,5-6,9-10,15-21H2,(H,32,36)(H,33,38);5H,1-4H2,(H,7,8)/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]cyclohexanecarboxamide;cyclopentanecarboxylic acid?
N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;cyclopentanecarboxylic acid has a molecular weight of 695.70 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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]cyclohexanecarboxamide;cyclopentanecarboxylic acid is sourced from PubChem (CID 163415922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).