3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide

C47H77N7O10 — CID 162851362

About 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide

3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide (PubChem CID 162851362) has the molecular formula C47H77N7O10 and a molecular weight of 900.17 g/mol. Its IUPAC name is 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
• PubChem CID: 162851362
• Molecular Formula: C47H77N7O10
• Molecular Weight: 900.17 g/mol
• Exact Mass: 899.57
• IUPAC Name: 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
• SMILES: CCCCCCCCCCCC(C)C1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(C)cc2)C(=O)NC(C(C)CC)C(=O)O1
• InChI: InChI=1S/C47H77N7O10/c1-9-11-12-13-14-15-16-17-18-19-30(5)37-27-39(57)53-41(33(8)55)46(62)50-31(6)42(58)49-32(7)43(59)51-35(24-25-38(48)56)44(60)52-36(26-34-22-20-28(3)21-23-34)45(61)54-40(29(4)10-2)47(63)64-37/h20-23,29-33,35-37,40-41,55H,9-19,24-27H2,1-8H3,(H2,48,56)(H,49,58)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,61)
• InChIKey: LQJQZJOGDGMAIX-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 264.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.17
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

The IUPAC name of 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide (CID 162851362) is 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide.

What is the SMILES notation for 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

The canonical SMILES for 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide is CCCCCCCCCCCC(C)C1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(C)cc2)C(=O)NC(C(C)CC)C(=O)O1.

What is the InChIKey of 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

The InChIKey is LQJQZJOGDGMAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N7O10/c1-9-11-12-13-14-15-16-17-18-19-30(5)37-27-39(57)53-41(33(8)55)46(62)50-31(6)42(58)49-32(7)43(59)51-35(24-25-38(48)56)44(60)52-36(26-34-22-20-28(3)21-23-34)45(61)54-40(29(4)10-2)47(63)64-37/h20-23,29-33,35-37,40-41,55H,9-19,24-27H2,1-8H3,(H2,48,56)(H,49,58)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,61).

What are the key properties of 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide has a molecular weight of 900.17 g/mol, XLogP of 3.05, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide is sourced from PubChem (CID 162851362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).