azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide

C64H92F4N6O7 — CID 159399947

IUPACazane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCCCC(=O)O)CCCCC2)c1.CC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCCCC(N)=O)CCCCC2)c1.N
InChIInChI=1S/C32H45F2N3O3.C32H44F2N2O4.H3N/c1-31(2,3)23-10-9-11-24(19-23)32(14-7-4-8-15-32)36-21-28(38)27(18-22-16-25(33)20-26(34)17-22)37-30(40)13-6-5-12-29(35)39;1-31(2,3)23-10-9-11-24(19-23)32(14-7-4-8-15-32)35-21-28(37)27(18-22-16-25(33)20-26(34)17-22)36-29(38)12-5-6-13-30(39)40;/h9-11,16-17,19-20,27-28,36,38H,4-8,12-15,18,21H2,1-3H3,(H2,35,39)(H,37,40);9-11,16-17,19-20,27-28,35,37H,4-8,12-15,18,21H2,1-3H3,(H,36,38)(H,39,40);1H3/t2*27-,28+;/m00./s1
InChIKeyLYONESANLQLLIX-ZWODICIGSA-N
MW1133.47 g/mol
LogP11.05
Rot. Bonds26

About azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide

azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide (PubChem CID 159399947) has the molecular formula C64H92F4N6O7 and a molecular weight of 1133.47 g/mol. Its IUPAC name is azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide.

Molecular Properties

Compound Nameazane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide
PubChem CID159399947
Molecular FormulaC64H92F4N6O7
Molecular Weight1133.47 g/mol
Exact Mass1132.70
IUPAC Nameazane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCCCC(=O)O)CCCCC2)c1.CC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCCCC(N)=O)CCCCC2)c1.N
InChIInChI=1S/C32H45F2N3O3.C32H44F2N2O4.H3N/c1-31(2,3)23-10-9-11-24(19-23)32(14-7-4-8-15-32)36-21-28(38)27(18-22-16-25(33)20-26(34)17-22)37-30(40)13-6-5-12-29(35)39;1-31(2,3)23-10-9-11-24(19-23)32(14-7-4-8-15-32)35-21-28(37)27(18-22-16-25(33)20-26(34)17-22)36-29(38)12-5-6-13-30(39)40;/h9-11,16-17,19-20,27-28,36,38H,4-8,12-15,18,21H2,1-3H3,(H2,35,39)(H,37,40);9-11,16-17,19-20,27-28,35,37H,4-8,12-15,18,21H2,1-3H3,(H,36,38)(H,39,40);1H3/t2*27-,28+;/m00./s1
InChIKeyLYONESANLQLLIX-ZWODICIGSA-N
XLogP11.05
TPSA238.11 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.47
LogP ≤ 511.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide with MolForge

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Related Compounds

N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide
CID 11238574
1-(2-amino-2-oxoethyl)-N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 11215403
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]butanediamide
CID 21085256
ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate
CID 11308535
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol
CID 59599216
5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 70332646
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
CID 45486981

Frequently Asked Questions

What is the IUPAC name of azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide?
The IUPAC name of azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide (CID 159399947) is azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide.
What is the SMILES notation for azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide?
The canonical SMILES for azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide is CC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCCCC(=O)O)CCCCC2)c1.CC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCCCC(N)=O)CCCCC2)c1.N.
What is the InChIKey of azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide?
The InChIKey is LYONESANLQLLIX-ZWODICIGSA-N. The full InChI is InChI=1S/C32H45F2N3O3.C32H44F2N2O4.H3N/c1-31(2,3)23-10-9-11-24(19-23)32(14-7-4-8-15-32)36-21-28(38)27(18-22-16-25(33)20-26(34)17-22)37-30(40)13-6-5-12-29(35)39;1-31(2,3)23-10-9-11-24(19-23)32(14-7-4-8-15-32)35-21-28(37)27(18-22-16-25(33)20-26(34)17-22)36-29(38)12-5-6-13-30(39)40;/h9-11,16-17,19-20,27-28,36,38H,4-8,12-15,18,21H2,1-3H3,(H2,35,39)(H,37,40);9-11,16-17,19-20,27-28,35,37H,4-8,12-15,18,21H2,1-3H3,(H,36,38)(H,39,40);1H3/t2*27-,28+;/m00./s1.
What are the key properties of azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide?
azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide has a molecular weight of 1133.47 g/mol, XLogP of 11.05, 26 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide is sourced from PubChem (CID 159399947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).