methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate

C33H47N3O6 — CID 70260455

IUPACmethyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C/CCCC(C)(C)C(NC(=O)OCc2ccccc2)C(=O)N2CC3C([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C33H47N3O6/c1-32(2)19-15-10-8-6-7-9-14-18-24(30(39)41-5)34-28(37)26-25-23(33(25,3)4)20-36(26)29(38)27(32)35-31(40)42-21-22-16-12-11-13-17-22/h6,8,11-13,16-17,23-27H,7,9-10,14-15,18-21H2,1-5H3,(H,34,37)(H,35,40)/b8-6+/t23?,24-,25?,26-,27?/m0/s1
InChIKeyQVSKYJYKPJFIHO-LVUXVULJSA-N
MW581.75 g/mol
LogP4.75
Rot. Bonds4

About methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate

methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate (PubChem CID 70260455) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate.

Molecular Properties

Compound Namemethyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
PubChem CID70260455
Molecular FormulaC33H47N3O6
Molecular Weight581.75 g/mol
Exact Mass581.35
IUPAC Namemethyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C/CCCC(C)(C)C(NC(=O)OCc2ccccc2)C(=O)N2CC3C([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C33H47N3O6/c1-32(2)19-15-10-8-6-7-9-14-18-24(30(39)41-5)34-28(37)26-25-23(33(25,3)4)20-36(26)29(38)27(32)35-31(40)42-21-22-16-12-11-13-17-22/h6,8,11-13,16-17,23-27H,7,9-10,14-15,18-21H2,1-5H3,(H,34,37)(H,35,40)/b8-6+/t23?,24-,25?,26-,27?/m0/s1
InChIKeyQVSKYJYKPJFIHO-LVUXVULJSA-N
XLogP4.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.75
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The IUPAC name of methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate (CID 70260455) is methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate.
What is the SMILES notation for methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The canonical SMILES for methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate is COC(=O)[C@@H]1CCCC/C=C/CCCC(C)(C)C(NC(=O)OCc2ccccc2)C(=O)N2CC3C([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The InChIKey is QVSKYJYKPJFIHO-LVUXVULJSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-32(2)19-15-10-8-6-7-9-14-18-24(30(39)41-5)34-28(37)26-25-23(33(25,3)4)20-36(26)29(38)27(32)35-31(40)42-21-22-16-12-11-13-17-22/h6,8,11-13,16-17,23-27H,7,9-10,14-15,18-21H2,1-5H3,(H,34,37)(H,35,40)/b8-6+/t23?,24-,25?,26-,27?/m0/s1.
What are the key properties of methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate has a molecular weight of 581.75 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate is sourced from PubChem (CID 70260455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).