N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide

C23H39N3O4 — CID 10273736

IUPACN-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
SMILESCCCC[C@@H](CNC)NC[C@H](CC1CCCCC1)NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H39N3O4/c1-3-4-10-18(14-24-2)25-15-19(11-16-8-6-5-7-9-16)26-23(30)17-12-20(27)22(29)21(28)13-17/h12-13,16,18-19,24-25,27-29H,3-11,14-15H2,1-2H3,(H,26,30)/t18-,19-/m0/s1
InChIKeyJJDQVANDRIIYKH-OALUTQOASA-N
MW421.58 g/mol
LogP3.24
Rot. Bonds12

About N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide

N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide (PubChem CID 10273736) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
PubChem CID10273736
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC NameN-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
SMILESCCCC[C@@H](CNC)NC[C@H](CC1CCCCC1)NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H39N3O4/c1-3-4-10-18(14-24-2)25-15-19(11-16-8-6-5-7-9-16)26-23(30)17-12-20(27)22(29)21(28)13-17/h12-13,16,18-19,24-25,27-29H,3-11,14-15H2,1-2H3,(H,26,30)/t18-,19-/m0/s1
InChIKeyJJDQVANDRIIYKH-OALUTQOASA-N
XLogP3.24
TPSA113.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 53.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-cyclohexyl-3-[[(2R)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
CID 10295753
N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
CID 10162340
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-5-methoxy-1-phenylpentyl]benzamide
CID 67190814
1-cycloheptyl-N-methylhexan-2-amine
CID 115832695
3,5-difluoro-4-(methylamino)-N-octan-4-ylbenzamide
CID 106027843
N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide
CID 67190776
1-cyclohexyl-N-methylheptan-2-amine
CID 115836969
tert-butyl N-[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamate
CID 68715214
tert-butyl N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamate
CID 59382980
1-N,3-N,5-N-tri(heptan-4-yl)benzene-1,3,5-tricarboxamide
CID 70884493
1-cyclohexyl-N-ethylheptan-2-amine
CID 115837188
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67189868

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide (CID 10273736) is N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide is CCCC[C@@H](CNC)NC[C@H](CC1CCCCC1)NC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is JJDQVANDRIIYKH-OALUTQOASA-N. The full InChI is InChI=1S/C23H39N3O4/c1-3-4-10-18(14-24-2)25-15-19(11-16-8-6-5-7-9-16)26-23(30)17-12-20(27)22(29)21(28)13-17/h12-13,16,18-19,24-25,27-29H,3-11,14-15H2,1-2H3,(H,26,30)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 421.58 g/mol, XLogP of 3.24, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 10273736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).