(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride

C28H50ClN3O4 — CID 45263616

About (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride

(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride (PubChem CID 45263616) has the molecular formula C28H50ClN3O4 and a molecular weight of 528.18 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
• PubChem CID: 45263616
• Molecular Formula: C28H50ClN3O4
• Molecular Weight: 528.18 g/mol
• Exact Mass: 527.35
• IUPAC Name: (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C.Cl
• InChI: InChI=1S/C28H49N3O4.ClH/c1-8-9-12-31-27(34)19(4)13-24(32)23(29)16-21(18(2)3)14-20-10-11-22(28(5,6)7)25(15-20)35-17-26(30)33;/h10-11,15,18-19,21,23-24,32H,8-9,12-14,16-17,29H2,1-7H3,(H2,30,33)(H,31,34);1H/t19-,21+,23+,24+;/m1./s1
• InChIKey: CHVSTRRGRIHDQY-HIZAEGLSSA-N
• XLogP: 4.11
• TPSA: 127.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.18
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

The IUPAC name of (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride (CID 45263616) is (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride.

What is the SMILES notation for (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

The canonical SMILES for (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C.Cl.

What is the InChIKey of (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

The InChIKey is CHVSTRRGRIHDQY-HIZAEGLSSA-N. The full InChI is InChI=1S/C28H49N3O4.ClH/c1-8-9-12-31-27(34)19(4)13-24(32)23(29)16-21(18(2)3)14-20-10-11-22(28(5,6)7)25(15-20)35-17-26(30)33;/h10-11,15,18-19,21,23-24,32H,8-9,12-14,16-17,29H2,1-7H3,(H2,30,33)(H,31,34);1H/t19-,21+,23+,24+;/m1./s1.

What are the key properties of (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride has a molecular weight of 528.18 g/mol, XLogP of 4.11, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride is sourced from PubChem (CID 45263616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).