N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C42H68N2O7S — CID 58311002

IUPACN-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C42H68N2O7S/c1-28(2)52(50,51)41(5,6)42(21-15-12-16-22-42)25-32(45)23-31-18-14-11-9-7-8-10-13-17-30(37(47)38(48)43-26-29-19-20-29)24-34(46)36-35-33(40(35,3)4)27-44(36)39(31)49/h28-31,33,35-36H,7-27H2,1-6H3,(H,43,48)/t30-,31-,33+,35+,36-/m1/s1
InChIKeyNZSXBWOBYUQBID-FZTZKYJBSA-N
MW745.08 g/mol
LogP7.18
Rot. Bonds11

About N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311002) has the molecular formula C42H68N2O7S and a molecular weight of 745.08 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID58311002
Molecular FormulaC42H68N2O7S
Molecular Weight745.08 g/mol
Exact Mass744.47
IUPAC NameN-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C42H68N2O7S/c1-28(2)52(50,51)41(5,6)42(21-15-12-16-22-42)25-32(45)23-31-18-14-11-9-7-8-10-13-17-30(37(47)38(48)43-26-29-19-20-29)24-34(46)36-35-33(40(35,3)4)27-44(36)39(31)49/h28-31,33,35-36H,7-27H2,1-6H3,(H,43,48)/t30-,31-,33+,35+,36-/m1/s1
InChIKeyNZSXBWOBYUQBID-FZTZKYJBSA-N
XLogP7.18
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.08
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311002) is N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is NZSXBWOBYUQBID-FZTZKYJBSA-N. The full InChI is InChI=1S/C42H68N2O7S/c1-28(2)52(50,51)41(5,6)42(21-15-12-16-22-42)25-32(45)23-31-18-14-11-9-7-8-10-13-17-30(37(47)38(48)43-26-29-19-20-29)24-34(46)36-35-33(40(35,3)4)27-44(36)39(31)49/h28-31,33,35-36H,7-27H2,1-6H3,(H,43,48)/t30-,31-,33+,35+,36-/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 745.08 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).