N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C40H62N4O7 — CID 58311025

IUPACN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCN1CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C40H62N4O7/c1-39(2,3)27(21-43-32(47)23-42(6)24-33(43)48)20-29(45)18-26-15-13-11-9-7-8-10-12-14-25(36(49)37(50)41-28-16-17-28)19-31(46)35-34-30(40(34,4)5)22-44(35)38(26)51/h25-28,30,34-35H,7-24H2,1-6H3,(H,41,50)/t25-,26-,27-,30+,34+,35-/m1/s1
InChIKeyXCARAIFZRMDHJD-NBBHRVRTSA-N
MW710.96 g/mol
LogP4.35
Rot. Bonds9

About N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311025) has the molecular formula C40H62N4O7 and a molecular weight of 710.96 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID58311025
Molecular FormulaC40H62N4O7
Molecular Weight710.96 g/mol
Exact Mass710.46
IUPAC NameN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCN1CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C40H62N4O7/c1-39(2,3)27(21-43-32(47)23-42(6)24-33(43)48)20-29(45)18-26-15-13-11-9-7-8-10-12-14-25(36(49)37(50)41-28-16-17-28)19-31(46)35-34-30(40(34,4)5)22-44(35)38(26)51/h25-28,30,34-35H,7-24H2,1-6H3,(H,41,50)/t25-,26-,27-,30+,34+,35-/m1/s1
InChIKeyXCARAIFZRMDHJD-NBBHRVRTSA-N
XLogP4.35
TPSA141.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311025) is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CN1CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1.
What is the InChIKey of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is XCARAIFZRMDHJD-NBBHRVRTSA-N. The full InChI is InChI=1S/C40H62N4O7/c1-39(2,3)27(21-43-32(47)23-42(6)24-33(43)48)20-29(45)18-26-15-13-11-9-7-8-10-12-14-25(36(49)37(50)41-28-16-17-28)19-31(46)35-34-30(40(34,4)5)22-44(35)38(26)51/h25-28,30,34-35H,7-24H2,1-6H3,(H,41,50)/t25-,26-,27-,30+,34+,35-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 710.96 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).