N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide

C26H47N5O3 — CID 91300232

IUPACN-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC)C(C)C
InChIInChI=1S/C26H47N5O3/c1-5-6-12-29-25(33)21(18(2)3)15-24(32)22(13-19-10-8-7-9-11-19)31-26(34)23(27-4)14-20-16-28-17-30-20/h16-19,21-24,27,32H,5-15H2,1-4H3,(H,28,30)(H,29,33)(H,31,34)
InChIKeyRGRPTXJQLQJCPZ-UHFFFAOYSA-N
MW477.69 g/mol
LogP2.93
Rot. Bonds15

About N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide

N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 91300232) has the molecular formula C26H47N5O3 and a molecular weight of 477.69 g/mol. Its IUPAC name is N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound NameN-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide
PubChem CID91300232
Molecular FormulaC26H47N5O3
Molecular Weight477.69 g/mol
Exact Mass477.37
IUPAC NameN-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC)C(C)C
InChIInChI=1S/C26H47N5O3/c1-5-6-12-29-25(33)21(18(2)3)15-24(32)22(13-19-10-8-7-9-11-19)31-26(34)23(27-4)14-20-16-28-17-30-20/h16-19,21-24,27,32H,5-15H2,1-4H3,(H,28,30)(H,29,33)(H,31,34)
InChIKeyRGRPTXJQLQJCPZ-UHFFFAOYSA-N
XLogP2.93
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 67559847
[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67876591
N-butyl-6-cyclohexyl-4-hydroxy-5-(pentylamino)-2-propan-2-ylhexanamide;hydrochloride
CID 67704025
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
CID 5481405
tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 57199691
(2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dibenzylcarbamoylamino)-3-phenylpropanamide
CID 54131611
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699
[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 22845434
2-benzyl-N'-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanediamide
CID 22847788
(2S,4S)-5-amino-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 58964067
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
(2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide
CID 67909199

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide?
The IUPAC name of N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide (CID 91300232) is N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide.
What is the SMILES notation for N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide?
The canonical SMILES for N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide is CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC)C(C)C.
What is the InChIKey of N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide?
The InChIKey is RGRPTXJQLQJCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O3/c1-5-6-12-29-25(33)21(18(2)3)15-24(32)22(13-19-10-8-7-9-11-19)31-26(34)23(27-4)14-20-16-28-17-30-20/h16-19,21-24,27,32H,5-15H2,1-4H3,(H,28,30)(H,29,33)(H,31,34).
What are the key properties of N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide?
N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 477.69 g/mol, XLogP of 2.93, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 91300232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).