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

C33H56FN3O5 — CID 53340505

About (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[3-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'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53340505) 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'-[3-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'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• PubChem CID: 53340505
• Molecular Formula: C33H56FN3O5
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.42
• IUPAC Name: (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• SMILES: COCCCOc1c(F)cccc1NC(=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
• InChI: InChI=1S/C33H56FN3O5/c1-21(2)25(19-31(39)37-29-15-10-14-27(34)32(29)42-17-11-16-41-6)18-28(35)30(38)20-26(22(3)4)33(40)36-23(5)24-12-8-7-9-13-24/h10,14-15,21-26,28,30,38H,7-9,11-13,16-20,35H2,1-6H3,(H,36,40)(H,37,39)/t23-,25+,26?,28-,30-/m0/s1
• InChIKey: UNUBPUAHXJZCTL-HVBBNWFCSA-N
• XLogP: 5.67
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[3-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'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (CID 53340505) is (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[3-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'-[3-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'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is COCCCOc1c(F)cccc1NC(=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'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?

The InChIKey is UNUBPUAHXJZCTL-HVBBNWFCSA-N. The full InChI is InChI=1S/C33H56FN3O5/c1-21(2)25(19-31(39)37-29-15-10-14-27(34)32(29)42-17-11-16-41-6)18-28(35)30(38)20-26(22(3)4)33(40)36-23(5)24-12-8-7-9-13-24/h10,14-15,21-26,28,30,38H,7-9,11-13,16-20,35H2,1-6H3,(H,36,40)(H,37,39)/t23-,25+,26?,28-,30-/m0/s1.

What are the key properties of (2S,4S,5S,7R)-5-amino-N-[(1S)-1-cyclohexylethyl]-N'-[3-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'-[3-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'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53340505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).