N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

C31H53ClN4O6 — CID 22874056

About N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (PubChem CID 22874056) has the molecular formula C31H53ClN4O6 and a molecular weight of 613.24 g/mol. Its IUPAC name is N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• PubChem CID: 22874056
• Molecular Formula: C31H53ClN4O6
• Molecular Weight: 613.24 g/mol
• Exact Mass: 612.37
• IUPAC Name: N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• SMILES: COCCCCOc1ccccc1C(=O)NC[C@H](C[C@H](N)[C@@H](O)C[C@@H](C(=O)NCC1CCC(=O)N1)C(C)C)C(C)C.Cl
• InChI: InChI=1S/C31H52N4O6.ClH/c1-20(2)22(18-33-30(38)24-10-6-7-11-28(24)41-15-9-8-14-40-5)16-26(32)27(36)17-25(21(3)4)31(39)34-19-23-12-13-29(37)35-23;/h6-7,10-11,20-23,25-27,36H,8-9,12-19,32H2,1-5H3,(H,33,38)(H,34,39)(H,35,37);1H/t22-,23?,25+,26-,27-;/m0./s1
• InChIKey: XWQAAWLKYOUERY-VOPRMJFWSA-N
• XLogP: 3.05
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.24
LogP ≤ 5	3.05
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-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The IUPAC name of N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (CID 22874056) is N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

What is the SMILES notation for N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The canonical SMILES for N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is COCCCCOc1ccccc1C(=O)NC[C@H](C[C@H](N)[C@@H](O)C[C@@H](C(=O)NCC1CCC(=O)N1)C(C)C)C(C)C.Cl.

What is the InChIKey of N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The InChIKey is XWQAAWLKYOUERY-VOPRMJFWSA-N. The full InChI is InChI=1S/C31H52N4O6.ClH/c1-20(2)22(18-33-30(38)24-10-6-7-11-28(24)41-15-9-8-14-40-5)16-26(32)27(36)17-25(21(3)4)31(39)34-19-23-12-13-29(37)35-23;/h6-7,10-11,20-23,25-27,36H,8-9,12-19,32H2,1-5H3,(H,33,38)(H,34,39)(H,35,37);1H/t22-,23?,25+,26-,27-;/m0./s1.

What are the key properties of N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride has a molecular weight of 613.24 g/mol, XLogP of 3.05, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is sourced from PubChem (CID 22874056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).