4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C32H46N8O2 — CID 67163875

IUPAC4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCCN1C[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc1)CC2
InChIInChI=1S/C32H46N8O2/c1-4-5-16-40-21-27(19-24(2)3)37-31(42)32(40)10-17-38(18-11-32)20-25-6-8-26(9-7-25)30(41)39(22-28-33-12-13-34-28)23-29-35-14-15-36-29/h6-9,12-15,24,27H,4-5,10-11,16-23H2,1-3H3,(H,33,34)(H,35,36)(H,37,42)/t27-/m0/s1
InChIKeyWGGYTAKXKYAJAV-MHZLTWQESA-N
MW574.77 g/mol
LogP3.96
Rot. Bonds12

About 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 67163875) has the molecular formula C32H46N8O2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID67163875
Molecular FormulaC32H46N8O2
Molecular Weight574.77 g/mol
Exact Mass574.37
IUPAC Name4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCCN1C[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc1)CC2
InChIInChI=1S/C32H46N8O2/c1-4-5-16-40-21-27(19-24(2)3)37-31(42)32(40)10-17-38(18-11-32)20-25-6-8-26(9-7-25)30(41)39(22-28-33-12-13-34-28)23-29-35-14-15-36-29/h6-9,12-15,24,27H,4-5,10-11,16-23H2,1-3H3,(H,33,34)(H,35,36)(H,37,42)/t27-/m0/s1
InChIKeyWGGYTAKXKYAJAV-MHZLTWQESA-N
XLogP3.96
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 67163875) is 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CCCCN1C[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc1)CC2.
What is the InChIKey of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is WGGYTAKXKYAJAV-MHZLTWQESA-N. The full InChI is InChI=1S/C32H46N8O2/c1-4-5-16-40-21-27(19-24(2)3)37-31(42)32(40)10-17-38(18-11-32)20-25-6-8-26(9-7-25)30(41)39(22-28-33-12-13-34-28)23-29-35-14-15-36-29/h6-9,12-15,24,27H,4-5,10-11,16-23H2,1-3H3,(H,33,34)(H,35,36)(H,37,42)/t27-/m0/s1.
What are the key properties of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 574.77 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 67163875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).