(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide

C33H47F4N3O5 — CID 53339494

IUPAC(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1ccc(C(F)(F)F)cc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCc1ccc(F)cc1)C(C)C)C(C)C
InChIInChI=1S/C33H47F4N3O5/c1-20(2)23(16-31(42)40-28-17-24(33(35,36)37)9-12-30(28)45-14-6-13-44-5)15-27(38)29(41)18-26(21(3)4)32(43)39-19-22-7-10-25(34)11-8-22/h7-12,17,20-21,23,26-27,29,41H,6,13-16,18-19,38H2,1-5H3,(H,39,43)(H,40,42)/t23-,26?,27+,29+/m1/s1
InChIKeySPUAFUPSHJZDNE-OLSZEJGXSA-N
MW641.75 g/mol
LogP5.92
Rot. Bonds18

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

(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53339494) has the molecular formula C33H47F4N3O5 and a molecular weight of 641.75 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide.

Molecular Properties

Compound Name(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide
PubChem CID53339494
Molecular FormulaC33H47F4N3O5
Molecular Weight641.75 g/mol
Exact Mass641.35
IUPAC Name(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1ccc(C(F)(F)F)cc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCc1ccc(F)cc1)C(C)C)C(C)C
InChIInChI=1S/C33H47F4N3O5/c1-20(2)23(16-31(42)40-28-17-24(33(35,36)37)9-12-30(28)45-14-6-13-44-5)15-27(38)29(41)18-26(21(3)4)32(43)39-19-22-7-10-25(34)11-8-22/h7-12,17,20-21,23,26-27,29,41H,6,13-16,18-19,38H2,1-5H3,(H,39,43)(H,40,42)/t23-,26?,27+,29+/m1/s1
InChIKeySPUAFUPSHJZDNE-OLSZEJGXSA-N
XLogP5.92
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 55.92
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-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide with MolForge

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Related Compounds

N-ethyl-2-[4-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117710965
N-ethyl-2-[4-[(3R)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711061
4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44202534
4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44202564
4,4,4-trifluoro-N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44202061
N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44483876
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]-2-phenylacetamide
CID 44485161
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44488092
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44489228
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44491002
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44491421
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44491522

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide?
The IUPAC name of (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide (CID 53339494) is (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide.
What is the SMILES notation for (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide?
The canonical SMILES for (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide is COCCCOc1ccc(C(F)(F)F)cc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCc1ccc(F)cc1)C(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide?
The InChIKey is SPUAFUPSHJZDNE-OLSZEJGXSA-N. The full InChI is InChI=1S/C33H47F4N3O5/c1-20(2)23(16-31(42)40-28-17-24(33(35,36)37)9-12-30(28)45-14-6-13-44-5)15-27(38)29(41)18-26(21(3)4)32(43)39-19-22-7-10-25(34)11-8-22/h7-12,17,20-21,23,26-27,29,41H,6,13-16,18-19,38H2,1-5H3,(H,39,43)(H,40,42)/t23-,26?,27+,29+/m1/s1.
What are the key properties of (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide?
(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 641.75 g/mol, XLogP of 5.92, 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-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53339494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).