2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

C31H51N5O5 — CID 25190644

IUPAC2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCC1(NC(=O)N[C@H]2CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C31H51N5O5/c1-30(2)20-19-36-24(23(20)30)27(39)33-21(25(37)26(32)38)15-11-8-6-4-5-7-9-12-16-22(28(36)40)34-29(41)35-31(3)17-13-10-14-18-31/h20-24H,4-19H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20-,21-,22-,23-,24-/m0/s1
InChIKeyHOSMWPIMMSIMTO-LSBAASHUSA-N
MW573.78 g/mol
LogP3.31
Rot. Bonds4

About 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (PubChem CID 25190644) has the molecular formula C31H51N5O5 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
PubChem CID25190644
Molecular FormulaC31H51N5O5
Molecular Weight573.78 g/mol
Exact Mass573.39
IUPAC Name2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCC1(NC(=O)N[C@H]2CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C31H51N5O5/c1-30(2)20-19-36-24(23(20)30)27(39)33-21(25(37)26(32)38)15-11-8-6-4-5-7-9-12-16-22(28(36)40)34-29(41)35-31(3)17-13-10-14-18-31/h20-24H,4-19H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20-,21-,22-,23-,24-/m0/s1
InChIKeyHOSMWPIMMSIMTO-LSBAASHUSA-N
XLogP3.31
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.78
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-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 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The IUPAC name of 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (CID 25190644) is 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The canonical SMILES for 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is CC1(NC(=O)N[C@H]2CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.
What is the InChIKey of 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The InChIKey is HOSMWPIMMSIMTO-LSBAASHUSA-N. The full InChI is InChI=1S/C31H51N5O5/c1-30(2)20-19-36-24(23(20)30)27(39)33-21(25(37)26(32)38)15-11-8-6-4-5-7-9-12-16-22(28(36)40)34-29(41)35-31(3)17-13-10-14-18-31/h20-24H,4-19H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20-,21-,22-,23-,24-/m0/s1.
What are the key properties of 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide has a molecular weight of 573.78 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,14S,17S,18R,20S)-19,19-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is sourced from PubChem (CID 25190644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).