N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane

C64H91Cl2F4N7O8 — CID 158621799

IUPACN-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane
SMILESCC(=O)NC1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1.CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(N)CC1.CON(C(C)=O)C(C)=O.ClCCl
InChIInChI=1S/C30H41F2N3O3.C28H39F2N3O2.C5H9NO3.CH2Cl2/c1-19(36)34-26-9-11-30(12-10-26,23-8-6-7-22(16-23)29(3,4)5)33-18-28(38)27(35-20(2)37)15-21-13-24(31)17-25(32)14-21;1-18(34)33-25(14-19-12-22(29)16-23(30)13-19)26(35)17-32-28(10-8-24(31)9-11-28)21-7-5-6-20(15-21)27(2,3)4;1-4(7)6(9-3)5(2)8;2-1-3/h6-8,13-14,16-17,26-28,33,38H,9-12,15,18H2,1-5H3,(H,34,36)(H,35,37);5-7,12-13,15-16,24-26,32,35H,8-11,14,17,31H2,1-4H3,(H,33,34);1-3H3;1H2/t26?,27-,28+,30?;24?,25-,26+,28?;;/m00../s1
InChIKeyHYCAALCODQXYCW-UJVLTFHBSA-N
MW1233.37 g/mol
LogP9.66
Rot. Bonds18

About N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane

N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane (PubChem CID 158621799) has the molecular formula C64H91Cl2F4N7O8 and a molecular weight of 1233.37 g/mol. Its IUPAC name is N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane.

Molecular Properties

Compound NameN-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane
PubChem CID158621799
Molecular FormulaC64H91Cl2F4N7O8
Molecular Weight1233.37 g/mol
Exact Mass1231.62
IUPAC NameN-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane
SMILESCC(=O)NC1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1.CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(N)CC1.CON(C(C)=O)C(C)=O.ClCCl
InChIInChI=1S/C30H41F2N3O3.C28H39F2N3O2.C5H9NO3.CH2Cl2/c1-19(36)34-26-9-11-30(12-10-26,23-8-6-7-22(16-23)29(3,4)5)33-18-28(38)27(35-20(2)37)15-21-13-24(31)17-25(32)14-21;1-18(34)33-25(14-19-12-22(29)16-23(30)13-19)26(35)17-32-28(10-8-24(31)9-11-28)21-7-5-6-20(15-21)27(2,3)4;1-4(7)6(9-3)5(2)8;2-1-3/h6-8,13-14,16-17,26-28,33,38H,9-12,15,18H2,1-5H3,(H,34,36)(H,35,37);5-7,12-13,15-16,24-26,32,35H,8-11,14,17,31H2,1-4H3,(H,33,34);1-3H3;1H2/t26?,27-,28+,30?;24?,25-,26+,28?;;/m00../s1
InChIKeyHYCAALCODQXYCW-UJVLTFHBSA-N
XLogP9.66
TPSA224.45 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.37
LogP ≤ 59.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane with MolForge

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Related Compounds

methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
N-[4-[[1-(3-tert-butylphenyl)-4-(methoxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11443763
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(methanesulfonamido)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591377
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143171385
N-[4-[[3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75116665
benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
CID 45486981
N-[4-[[1-(3-tert-butylphenyl)-2-methylcyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591256
N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11663398

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane?
The IUPAC name of N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane (CID 158621799) is N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane.
What is the SMILES notation for N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane?
The canonical SMILES for N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane is CC(=O)NC1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1.CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(N)CC1.CON(C(C)=O)C(C)=O.ClCCl.
What is the InChIKey of N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane?
The InChIKey is HYCAALCODQXYCW-UJVLTFHBSA-N. The full InChI is InChI=1S/C30H41F2N3O3.C28H39F2N3O2.C5H9NO3.CH2Cl2/c1-19(36)34-26-9-11-30(12-10-26,23-8-6-7-22(16-23)29(3,4)5)33-18-28(38)27(35-20(2)37)15-21-13-24(31)17-25(32)14-21;1-18(34)33-25(14-19-12-22(29)16-23(30)13-19)26(35)17-32-28(10-8-24(31)9-11-28)21-7-5-6-20(15-21)27(2,3)4;1-4(7)6(9-3)5(2)8;2-1-3/h6-8,13-14,16-17,26-28,33,38H,9-12,15,18H2,1-5H3,(H,34,36)(H,35,37);5-7,12-13,15-16,24-26,32,35H,8-11,14,17,31H2,1-4H3,(H,33,34);1-3H3;1H2/t26?,27-,28+,30?;24?,25-,26+,28?;;/m00../s1.
What are the key properties of N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane?
N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane has a molecular weight of 1233.37 g/mol, XLogP of 9.66, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane is sourced from PubChem (CID 158621799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).