N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C42H63N3O8 — CID 58311138

About N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311138) has the molecular formula C42H63N3O8 and a molecular weight of 737.98 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
• PubChem CID: 58311138
• Molecular Formula: C42H63N3O8
• Molecular Weight: 737.98 g/mol
• Exact Mass: 737.46
• IUPAC Name: N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
• SMILES: C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1C(=O)C2CCC(C2)C1=O)C(C)(C)C)C3(C)C
• InChI: InChI=1S/C42H63N3O8/c1-24-31(21-30(46)20-28(41(2,3)4)22-45-38(50)26-13-14-27(18-26)39(45)51)40(52)44-23-32-34(42(32,5)6)35(44)33(47)19-25(12-10-8-7-9-11-17-53-24)36(48)37(49)43-29-15-16-29/h24-29,31-32,34-35H,7-23H2,1-6H3,(H,43,49)/t24-,25+,26?,27?,28+,31-,32-,34-,35+/m0/s1
• InChIKey: MDJPNOPDRGVREX-NEUPLGIQSA-N
• XLogP: 5.06
• TPSA: 147.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.98
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The IUPAC name of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311138) is N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

What is the SMILES notation for N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The canonical SMILES for N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1C(=O)C2CCC(C2)C1=O)C(C)(C)C)C3(C)C.

What is the InChIKey of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The InChIKey is MDJPNOPDRGVREX-NEUPLGIQSA-N. The full InChI is InChI=1S/C42H63N3O8/c1-24-31(21-30(46)20-28(41(2,3)4)22-45-38(50)26-13-14-27(18-26)39(45)51)40(52)44-23-32-34(42(32,5)6)35(44)33(47)19-25(12-10-8-7-9-11-17-53-24)36(48)37(49)43-29-15-16-29/h24-29,31-32,34-35H,7-23H2,1-6H3,(H,43,49)/t24-,25+,26?,27?,28+,31-,32-,34-,35+/m0/s1.

What are the key properties of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 737.98 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).