N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide

C31H54N4O6 — CID 70001352

About N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide

N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 70001352) has the molecular formula C31H54N4O6 and a molecular weight of 578.80 g/mol. Its IUPAC name is N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

• Compound Name: N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
• PubChem CID: 70001352
• Molecular Formula: C31H54N4O6
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.40
• IUPAC Name: N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
• SMILES: CNC(=O)C(C)CNC(=O)C(C[C@@H](O)C(N)CC(CNC(=O)c1ccccc1OCCCCOC)C(C)C)C(C)C
• InChI: InChI=1S/C31H54N4O6/c1-20(2)23(19-35-30(38)24-12-8-9-13-28(24)41-15-11-10-14-40-7)16-26(32)27(36)17-25(21(3)4)31(39)34-18-22(5)29(37)33-6/h8-9,12-13,20-23,25-27,36H,10-11,14-19,32H2,1-7H3,(H,33,37)(H,34,39)(H,35,38)/t22?,23?,25?,26?,27-/m1/s1
• InChIKey: CKGUTDHRJPTGAP-XOHHTBJGSA-N
• XLogP: 2.73
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	2.73
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-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The IUPAC name of N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (CID 70001352) is N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide.

What is the SMILES notation for N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The canonical SMILES for N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is CNC(=O)C(C)CNC(=O)C(C[C@@H](O)C(N)CC(CNC(=O)c1ccccc1OCCCCOC)C(C)C)C(C)C.

What is the InChIKey of N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The InChIKey is CKGUTDHRJPTGAP-XOHHTBJGSA-N. The full InChI is InChI=1S/C31H54N4O6/c1-20(2)23(19-35-30(38)24-12-8-9-13-28(24)41-15-11-10-14-40-7)16-26(32)27(36)17-25(21(3)4)31(39)34-18-22(5)29(37)33-6/h8-9,12-13,20-23,25-27,36H,10-11,14-19,32H2,1-7H3,(H,33,37)(H,34,39)(H,35,38)/t22?,23?,25?,26?,27-/m1/s1.

What are the key properties of N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 578.80 g/mol, XLogP of 2.73, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 70001352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).