N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide

C31H49N5O5 — CID 70335915

IUPACN-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
SMILESCCC1(NC(=O)N[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@@H]3[C@H]4C[C@H]4CN3C2=O)CCCCC1
InChIInChI=1S/C31H49N5O5/c1-2-31(16-10-7-11-17-31)35-30(41)34-24-13-9-6-4-3-5-8-12-23(26(37)28(39)32-21-14-15-21)33-27(38)25-22-18-20(22)19-36(25)29(24)40/h20-25H,2-19H2,1H3,(H,32,39)(H,33,38)(H2,34,35,41)/t20-,22-,23-,24-,25-/m0/s1
InChIKeyOBJLHHMHWXFRIH-NPJMLQJUSA-N
MW571.76 g/mol
LogP3.08
Rot. Bonds6

About N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide (PubChem CID 70335915) has the molecular formula C31H49N5O5 and a molecular weight of 571.76 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
PubChem CID70335915
Molecular FormulaC31H49N5O5
Molecular Weight571.76 g/mol
Exact Mass571.37
IUPAC NameN-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
SMILESCCC1(NC(=O)N[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@@H]3[C@H]4C[C@H]4CN3C2=O)CCCCC1
InChIInChI=1S/C31H49N5O5/c1-2-31(16-10-7-11-17-31)35-30(41)34-24-13-9-6-4-3-5-8-12-23(26(37)28(39)32-21-14-15-21)33-27(38)25-22-18-20(22)19-36(25)29(24)40/h20-25H,2-19H2,1H3,(H,32,39)(H,33,38)(H2,34,35,41)/t20-,22-,23-,24-,25-/m0/s1
InChIKeyOBJLHHMHWXFRIH-NPJMLQJUSA-N
XLogP3.08
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.76
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide (CID 70335915) is N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide is CCC1(NC(=O)N[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@@H]3[C@H]4C[C@H]4CN3C2=O)CCCCC1.
What is the InChIKey of N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
The InChIKey is OBJLHHMHWXFRIH-NPJMLQJUSA-N. The full InChI is InChI=1S/C31H49N5O5/c1-2-31(16-10-7-11-17-31)35-30(41)34-24-13-9-6-4-3-5-8-12-23(26(37)28(39)32-21-14-15-21)33-27(38)25-22-18-20(22)19-36(25)29(24)40/h20-25H,2-19H2,1H3,(H,32,39)(H,33,38)(H2,34,35,41)/t20-,22-,23-,24-,25-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide has a molecular weight of 571.76 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide is sourced from PubChem (CID 70335915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).