N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

C41H65N3O7S — CID 58311010

IUPACN-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)NC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1
InChIInChI=1S/C41H65N3O7S/c1-40(2)32-26-44-36(35(32)40)33(46)24-28(37(47)38(48)42-30-17-18-30)15-11-8-6-4-5-7-9-12-16-29(39(44)49)23-31(45)25-41(19-13-10-14-20-41)34-27-43(3)21-22-52(34,50)51/h28-30,32,34-36H,4-27H2,1-3H3,(H,42,48)/t28-,29-,32+,34-,35+,36-/m1/s1
InChIKeyATJRWIQDCIXDEC-WLMIFVOOSA-N
MW744.05 g/mol
LogP5.45
Rot. Bonds8

About N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (PubChem CID 58311010) has the molecular formula C41H65N3O7S and a molecular weight of 744.05 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
PubChem CID58311010
Molecular FormulaC41H65N3O7S
Molecular Weight744.05 g/mol
Exact Mass743.45
IUPAC NameN-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)NC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1
InChIInChI=1S/C41H65N3O7S/c1-40(2)32-26-44-36(35(32)40)33(46)24-28(37(47)38(48)42-30-17-18-30)15-11-8-6-4-5-7-9-12-16-29(39(44)49)23-31(45)25-41(19-13-10-14-20-41)34-27-43(3)21-22-52(34,50)51/h28-30,32,34-36H,4-27H2,1-3H3,(H,42,48)/t28-,29-,32+,34-,35+,36-/m1/s1
InChIKeyATJRWIQDCIXDEC-WLMIFVOOSA-N
XLogP5.45
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.05
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (CID 58311010) is N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is CN1CCS(=O)(=O)[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)NC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)C1.
What is the InChIKey of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The InChIKey is ATJRWIQDCIXDEC-WLMIFVOOSA-N. The full InChI is InChI=1S/C41H65N3O7S/c1-40(2)32-26-44-36(35(32)40)33(46)24-28(37(47)38(48)42-30-17-18-30)15-11-8-6-4-5-7-9-12-16-29(39(44)49)23-31(45)25-41(19-13-10-14-20-41)34-27-43(3)21-22-52(34,50)51/h28-30,32,34-36H,4-27H2,1-3H3,(H,42,48)/t28-,29-,32+,34-,35+,36-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide has a molecular weight of 744.05 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-3-[3-[1-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]-2-oxopropyl]-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is sourced from PubChem (CID 58311010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).