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

C32H48FN3O5 — CID 53339495

IUPAC(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)phenyl]-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1ccccc1NC(=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/C32H48FN3O5/c1-21(2)24(18-31(38)36-28-9-6-7-10-30(28)41-16-8-15-40-5)17-27(34)29(37)19-26(22(3)4)32(39)35-20-23-11-13-25(33)14-12-23/h6-7,9-14,21-22,24,26-27,29,37H,8,15-20,34H2,1-5H3,(H,35,39)(H,36,38)/t24-,26?,27+,29+/m1/s1
InChIKeyXIXLQOHDMZLIRE-ZHHYXWTHSA-N
MW573.75 g/mol
LogP4.90
Rot. Bonds18

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

(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)phenyl]-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53339495) has the molecular formula C32H48FN3O5 and a molecular weight of 573.75 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)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)phenyl]-2,7-di(propan-2-yl)nonanediamide
PubChem CID53339495
Molecular FormulaC32H48FN3O5
Molecular Weight573.75 g/mol
Exact Mass573.36
IUPAC Name(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)phenyl]-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1ccccc1NC(=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/C32H48FN3O5/c1-21(2)24(18-31(38)36-28-9-6-7-10-30(28)41-16-8-15-40-5)17-27(34)29(37)19-26(22(3)4)32(39)35-20-23-11-13-25(33)14-12-23/h6-7,9-14,21-22,24,26-27,29,37H,8,15-20,34H2,1-5H3,(H,35,39)(H,36,38)/t24-,26?,27+,29+/m1/s1
InChIKeyXIXLQOHDMZLIRE-ZHHYXWTHSA-N
XLogP4.90
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.75
LogP ≤ 54.90
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)phenyl]-2,7-di(propan-2-yl)nonanediamide with MolForge

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Related Compounds

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CID 9828582
4-acetamido-N-(4-hydroxycyclohexyl)-3-[(1S)-1-phenylethoxy]benzamide
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CID 4880444
2-(2-acetamidophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4883579
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CID 127035008
4-acetamido-N-(oxan-4-yl)-3-[(1S)-1-phenylethoxy]benzamide
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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
ethyl 7-[[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]amino]-7-oxoheptanoate
CID 44202771
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
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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)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)phenyl]-2,7-di(propan-2-yl)nonanediamide (CID 53339495) is (2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)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)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)phenyl]-2,7-di(propan-2-yl)nonanediamide is COCCCOc1ccccc1NC(=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)phenyl]-2,7-di(propan-2-yl)nonanediamide?
The InChIKey is XIXLQOHDMZLIRE-ZHHYXWTHSA-N. The full InChI is InChI=1S/C32H48FN3O5/c1-21(2)24(18-31(38)36-28-9-6-7-10-30(28)41-16-8-15-40-5)17-27(34)29(37)19-26(22(3)4)32(39)35-20-23-11-13-25(33)14-12-23/h6-7,9-14,21-22,24,26-27,29,37H,8,15-20,34H2,1-5H3,(H,35,39)(H,36,38)/t24-,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)phenyl]-2,7-di(propan-2-yl)nonanediamide?
(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)phenyl]-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 573.75 g/mol, XLogP of 4.90, 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)phenyl]-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53339495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).