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

C30H51FN4O6 — CID 53339825

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

(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53339825) has the molecular formula C30H51FN4O6 and a molecular weight of 582.76 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-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-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• PubChem CID: 53339825
• Molecular Formula: C30H51FN4O6
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.38
• IUPAC Name: (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• SMILES: COCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C30H51FN4O6/c1-18(2)20(14-27(37)35-24-10-9-21(31)15-26(24)41-12-8-11-40-7)13-23(32)25(36)16-22(19(3)4)28(38)34-17-30(5,6)29(33)39/h9-10,15,18-20,22-23,25,36H,8,11-14,16-17,32H2,1-7H3,(H2,33,39)(H,34,38)(H,35,37)/t20-,22?,23+,25+/m1/s1
• InChIKey: PTZJNIDQEQDALB-APHMAFLASA-N
• XLogP: 3.21
• TPSA: 166.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(3-amino-2,2-dimethyl-3-oxopropyl)-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-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (CID 53339825) is (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-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-(3-amino-2,2-dimethyl-3-oxopropyl)-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-(3-amino-2,2-dimethyl-3-oxopropyl)-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)NCC(C)(C)C(N)=O)C(C)C)C(C)C.

What is the InChIKey of (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?

The InChIKey is PTZJNIDQEQDALB-APHMAFLASA-N. The full InChI is InChI=1S/C30H51FN4O6/c1-18(2)20(14-27(37)35-24-10-9-21(31)15-26(24)41-12-8-11-40-7)13-23(32)25(36)16-22(19(3)4)28(38)34-17-30(5,6)29(33)39/h9-10,15,18-20,22-23,25,36H,8,11-14,16-17,32H2,1-7H3,(H2,33,39)(H,34,38)(H,35,37)/t20-,22?,23+,25+/m1/s1.

What are the key properties of (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?

(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 582.76 g/mol, XLogP of 3.21, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[4-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53339825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).