2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide

C35H58N6O7S — CID 42599848

IUPAC2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)[C@H]1CCCCCCCC[C@@H](NC(=O)NC2([C@H]3CCN(C)S3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C35H58N6O7S/c1-5-20-36-31(44)29(42)24-15-11-8-6-7-9-12-16-25(32(45)41-22-23-27(34(23,2)3)28(41)30(43)37-24)38-33(46)39-35(18-13-10-14-19-35)26-17-21-40(4)49(26,47)48/h23-28H,5-22H2,1-4H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24+,25+,26+,27-,28-/m0/s1
InChIKeyPJSKKOPJKRMWJF-BAJYJESISA-N
MW706.95 g/mol
LogP2.59
Rot. Bonds7

About 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide

2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide (PubChem CID 42599848) has the molecular formula C35H58N6O7S and a molecular weight of 706.95 g/mol. Its IUPAC name is 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
PubChem CID42599848
Molecular FormulaC35H58N6O7S
Molecular Weight706.95 g/mol
Exact Mass706.41
IUPAC Name2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)[C@H]1CCCCCCCC[C@@H](NC(=O)NC2([C@H]3CCN(C)S3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C35H58N6O7S/c1-5-20-36-31(44)29(42)24-15-11-8-6-7-9-12-16-25(32(45)41-22-23-27(34(23,2)3)28(41)30(43)37-24)38-33(46)39-35(18-13-10-14-19-35)26-17-21-40(4)49(26,47)48/h23-28H,5-22H2,1-4H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24+,25+,26+,27-,28-/m0/s1
InChIKeyPJSKKOPJKRMWJF-BAJYJESISA-N
XLogP2.59
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.95
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

Narlaprevir
CID 11857239
(1S,4S,5R)-N-[1-[2-(allylamino)-2-oxo-acetyl]butyl]-3-[(2S)-2-[[(1S)-1-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2,2-dimethyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide
CID 25190669
(1S,4S,5R)-N-[1-[2-(allylamino)-2-oxo-acetyl]butyl]-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide
CID 25190671
(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25168693
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46884968
(1S,4S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-N-[1-[2-(cyclopropylamino)-2-oxo-acetyl]-3-methyl-cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide
CID 46884971
(1S,4S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-N-[1-[2-(cyclopropylamino)-2-oxo-acetyl]-3-ethyl-cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide
CID 46884972
(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46884973
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46884975
(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46884978
2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-{[(1-methylcyclohexyl)carbamoyl]amino}-2,16-dioxo-1,15-diazatricyclo[15.4.0.0^{18,20}]henicosan-14-yl]-2-oxoacetamide
CID 25190644
Ketoamide derived macrocyclic inhibitor, 39
CID 25190652

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?
The IUPAC name of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide (CID 42599848) is 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide.
What is the SMILES notation for 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?
The canonical SMILES for 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@H]1CCCCCCCC[C@@H](NC(=O)NC2([C@H]3CCN(C)S3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?
The InChIKey is PJSKKOPJKRMWJF-BAJYJESISA-N. The full InChI is InChI=1S/C35H58N6O7S/c1-5-20-36-31(44)29(42)24-15-11-8-6-7-9-12-16-25(32(45)41-22-23-27(34(23,2)3)28(41)30(43)37-24)38-33(46)39-35(18-13-10-14-19-35)26-17-21-40(4)49(26,47)48/h23-28H,5-22H2,1-4H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24+,25+,26+,27-,28-/m0/s1.
What are the key properties of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?
2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide has a molecular weight of 706.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 42599848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).