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

C36H57N5O7S — CID 42597678

IUPACN-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@@H](C(=O)C(=O)NC4CC4)CCCCCCCCCC[C@@H](NC(=O)NC4([C@@H]5CCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C36H57N5O7S/c1-35(2)24-22-41-29(28(24)35)31(43)38-25(30(42)32(44)37-23-16-17-23)14-10-7-5-3-4-6-8-11-15-26(33(41)45)39-34(46)40-36(19-12-9-13-20-36)27-18-21-49(27,47)48/h23-29H,3-22H2,1-2H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25+,26+,27-,28-,29-/m0/s1
InChIKeyVBUPWXWMLBHHLX-QJFVUISJSA-N
MW703.95 g/mol
LogP3.27
Rot. Bonds6

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

N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (PubChem CID 42597678) has the molecular formula C36H57N5O7S and a molecular weight of 703.95 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
PubChem CID42597678
Molecular FormulaC36H57N5O7S
Molecular Weight703.95 g/mol
Exact Mass703.40
IUPAC NameN-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@@H](C(=O)C(=O)NC4CC4)CCCCCCCCCC[C@@H](NC(=O)NC4([C@@H]5CCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C36H57N5O7S/c1-35(2)24-22-41-29(28(24)35)31(43)38-25(30(42)32(44)37-23-16-17-23)14-10-7-5-3-4-6-8-11-15-26(33(41)45)39-34(46)40-36(19-12-9-13-20-36)27-18-21-49(27,47)48/h23-29H,3-22H2,1-2H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25+,26+,27-,28-,29-/m0/s1
InChIKeyVBUPWXWMLBHHLX-QJFVUISJSA-N
XLogP3.27
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.95
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[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)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (CID 42597678) is N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is CC1(C)[C@@H]2[C@H]3C(=O)N[C@@H](C(=O)C(=O)NC4CC4)CCCCCCCCCC[C@@H](NC(=O)NC4([C@@H]5CCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The InChIKey is VBUPWXWMLBHHLX-QJFVUISJSA-N. The full InChI is InChI=1S/C36H57N5O7S/c1-35(2)24-22-41-29(28(24)35)31(43)38-25(30(42)32(44)37-23-16-17-23)14-10-7-5-3-4-6-8-11-15-26(33(41)45)39-34(46)40-36(19-12-9-13-20-36)27-18-21-49(27,47)48/h23-29H,3-22H2,1-2H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25+,26+,27-,28-,29-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide has a molecular weight of 703.95 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is sourced from PubChem (CID 42597678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).