(2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide

C33H56FN3O5 — CID 53340274

IUPAC(2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)N[C@@H](C)C1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C33H56FN3O5/c1-21(2)25(18-32(39)37-29-14-13-26(34)19-31(29)42-16-10-15-41-6)17-28(35)30(38)20-27(22(3)4)33(40)36-23(5)24-11-8-7-9-12-24/h13-14,19,21-25,27-28,30,38H,7-12,15-18,20,35H2,1-6H3,(H,36,40)(H,37,39)/t23-,25+,27?,28-,30-/m0/s1
InChIKeyJUGQIGCLTGLWTR-HJBCDSSQSA-N
MW593.83 g/mol
LogP5.67
Rot. Bonds18

About (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide

(2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53340274) has the molecular formula C33H56FN3O5 and a molecular weight of 593.83 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide.

Molecular Properties

Compound Name(2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
PubChem CID53340274
Molecular FormulaC33H56FN3O5
Molecular Weight593.83 g/mol
Exact Mass593.42
IUPAC Name(2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)N[C@@H](C)C1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C33H56FN3O5/c1-21(2)25(18-32(39)37-29-14-13-26(34)19-31(29)42-16-10-15-41-6)17-28(35)30(38)20-27(22(3)4)33(40)36-23(5)24-11-8-7-9-12-24/h13-14,19,21-25,27-28,30,38H,7-12,15-18,20,35H2,1-6H3,(H,36,40)(H,37,39)/t23-,25+,27?,28-,30-/m0/s1
InChIKeyJUGQIGCLTGLWTR-HJBCDSSQSA-N
XLogP5.67
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide with MolForge

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Related Compounds

4-(acetylamino)-3-fluoro-N-(trans-4-hydroxycyclohexyl)-5-[(1S)-1-phenylethoxy]benzamide
CID 146018690
(2S,4S,5S)-5-amino-N-butyl-4-hydroxy-9-[(2S)-2-[(methoxymethoxy)methyl]-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-7,7-dimethyl-9-oxo-2-(propan-2-yl)nonanamide
CID 9828582
N-{1-[(2-ethoxyphenyl)amino]-3-methyl-1-oxobutan-2-yl}-4-methylcyclohexanecarboxamide
CID 15991974
4-acetamido-N-(4-hydroxycyclohexyl)-3-[(1S)-1-phenylethoxy]benzamide
CID 162664047
N~2~-(cyclohexylcarbonyl)-N-(2-ethoxyphenyl)leucinamide
CID 5322731
N-(2-ethoxyphenyl)-N~2~-[(4-methylcyclohexyl)carbonyl]leucinamide
CID 9551526
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70688396
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44202910
4-acetamido-N-(4-hydroxycyclohexyl)-3-phenylmethoxybenzamide
CID 162655013
[(2S,3S,5S)-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-hydroxy-1-[4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-ium-1-yl]-6-methylheptan-2-yl]azanium
CID 72200731
N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
CID 44500509
N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
CID 44502154

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
The IUPAC name of (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (CID 53340274) is (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide.
What is the SMILES notation for (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
The canonical SMILES for (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is COCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)N[C@@H](C)C1CCCCC1)C(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
The InChIKey is JUGQIGCLTGLWTR-HJBCDSSQSA-N. The full InChI is InChI=1S/C33H56FN3O5/c1-21(2)25(18-32(39)37-29-14-13-26(34)19-31(29)42-16-10-15-41-6)17-28(35)30(38)20-27(22(3)4)33(40)36-23(5)24-11-8-7-9-12-24/h13-14,19,21-25,27-28,30,38H,7-12,15-18,20,35H2,1-6H3,(H,36,40)(H,37,39)/t23-,25+,27?,28-,30-/m0/s1.
What are the key properties of (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
(2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 593.83 g/mol, XLogP of 5.67, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53340274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).