cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid

C31H39N5O5 — CID 21084424

IUPACcyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(=O)Nc2ccc(CN(C(=O)O)C3CCCCC3)cc2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C31H39N5O5/c1-31(2,3)41-30(40)35(21-27-32-17-18-33-27)19-22-9-13-24(14-10-22)28(37)34-25-15-11-23(12-16-25)20-36(29(38)39)26-7-5-4-6-8-26/h9-18,26H,4-8,19-21H2,1-3H3,(H,32,33)(H,34,37)(H,38,39)
InChIKeySMYGQIMVEKZNRI-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.41
Rot. Bonds9

About cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid

cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid (PubChem CID 21084424) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Namecyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid
PubChem CID21084424
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Namecyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(=O)Nc2ccc(CN(C(=O)O)C3CCCCC3)cc2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C31H39N5O5/c1-31(2,3)41-30(40)35(21-27-32-17-18-33-27)19-22-9-13-24(14-10-22)28(37)34-25-15-11-23(12-16-25)20-36(29(38)39)26-7-5-4-6-8-26/h9-18,26H,4-8,19-21H2,1-3H3,(H,32,33)(H,34,37)(H,38,39)
InChIKeySMYGQIMVEKZNRI-UHFFFAOYSA-N
XLogP6.41
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid
CID 21084420
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
4-[[[4-(tert-butylamino)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67163693
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
CID 10435884
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-(naphthalen-1-ylmethyl)carbamate
CID 141041485
tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943663
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
N-[4-[[cycloheptyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]methyl]phenyl]benzamide
CID 67699000
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide
CID 10369575
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate
CID 91019599
4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502926
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid?
The IUPAC name of cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid (CID 21084424) is cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid.
What is the SMILES notation for cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid?
The canonical SMILES for cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)Nc2ccc(CN(C(=O)O)C3CCCCC3)cc2)cc1)Cc1ncc[nH]1.
What is the InChIKey of cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid?
The InChIKey is SMYGQIMVEKZNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-31(2,3)41-30(40)35(21-27-32-17-18-33-27)19-22-9-13-24(14-10-22)28(37)34-25-15-11-23(12-16-25)20-36(29(38)39)26-7-5-4-6-8-26/h9-18,26H,4-8,19-21H2,1-3H3,(H,32,33)(H,34,37)(H,38,39).
What are the key properties of cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid?
cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid has a molecular weight of 561.68 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid is sourced from PubChem (CID 21084424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).