N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

C30H53ClN4O6 — CID 139699243

About N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (PubChem CID 139699243) has the molecular formula C30H53ClN4O6 and a molecular weight of 601.23 g/mol. Its IUPAC name is N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• PubChem CID: 139699243
• Molecular Formula: C30H53ClN4O6
• Molecular Weight: 601.23 g/mol
• Exact Mass: 600.37
• IUPAC Name: N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• SMILES: COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CC(C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C.Cl
• InChI: InChI=1S/C30H52N4O6.ClH/c1-19(2)21(18-33-27(36)22-12-8-9-13-26(22)40-15-11-10-14-39-7)16-24(31)25(35)17-23(20(3)4)28(37)34-30(5,6)29(32)38;/h8-9,12-13,19-21,23-25,35H,10-11,14-18,31H2,1-7H3,(H2,32,38)(H,33,36)(H,34,37);1H
• InChIKey: GBWUZIKGJMYZHD-UHFFFAOYSA-N
• XLogP: 3.04
• 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	601.23
LogP ≤ 5	3.04
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 N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The IUPAC name of N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (CID 139699243) is N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

What is the SMILES notation for N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The canonical SMILES for N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CC(C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C.Cl.

What is the InChIKey of N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The InChIKey is GBWUZIKGJMYZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O6.ClH/c1-19(2)21(18-33-27(36)22-12-8-9-13-26(22)40-15-11-10-14-39-7)16-24(31)25(35)17-23(20(3)4)28(37)34-30(5,6)29(32)38;/h8-9,12-13,19-21,23-25,35H,10-11,14-18,31H2,1-7H3,(H2,32,38)(H,33,36)(H,34,37);1H.

What are the key properties of N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride has a molecular weight of 601.23 g/mol, XLogP of 3.04, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-7-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is sourced from PubChem (CID 139699243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).