(13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C43H64N2O7 — CID 58311052

About (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311052) has the molecular formula C43H64N2O7 and a molecular weight of 720.99 g/mol. Its IUPAC name is (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

• Compound Name: (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• PubChem CID: 58311052
• Molecular Formula: C43H64N2O7
• Molecular Weight: 720.99 g/mol
• Exact Mass: 720.47
• IUPAC Name: (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• SMILES: CC(C)(C)[C@H](CC(=O)CC1CCCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)CN1C(=O)C2CCC(C2)C1=O
• InChI: InChI=1S/C43H64N2O7/c1-42(2,3)31(24-45-40(51)29-17-18-30(20-29)41(45)52)23-32(46)21-28-14-12-10-8-6-7-9-11-13-27(38(49)35(48)19-26-15-16-26)22-34(47)37-36-33(43(36,4)5)25-44(37)39(28)50/h26-31,33,36-37H,6-25H2,1-5H3/t27-,28?,29?,30?,31-,33+,36+,37-/m1/s1
• InChIKey: ZTJADZPWVMAQER-PLDYCUAWSA-N
• XLogP: 6.92
• TPSA: 125.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.99
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311052) is (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

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

The canonical SMILES for (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC(C)(C)[C@H](CC(=O)CC1CCCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)CN1C(=O)C2CCC(C2)C1=O.

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

The InChIKey is ZTJADZPWVMAQER-PLDYCUAWSA-N. The full InChI is InChI=1S/C43H64N2O7/c1-42(2,3)31(24-45-40(51)29-17-18-30(20-29)41(45)52)23-32(46)21-28-14-12-10-8-6-7-9-11-13-27(38(49)35(48)19-26-15-16-26)22-34(47)37-36-33(43(36,4)5)25-44(37)39(28)50/h26-31,33,36-37H,6-25H2,1-5H3/t27-,28?,29?,30?,31-,33+,36+,37-/m1/s1.

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

(13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 720.99 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).