[(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate

C33H39F3N5O8P — CID 143732010

IUPAC[(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate
SMILESCOP(=O)(NC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)C[C@H]1C(=O)N2)OC
InChIInChI=1S/C33H39F3N5O8P/c1-41-15-9-5-4-6-10-21-19-32(21,30(44)40-50(46,47-2)48-3)39-28(42)24-17-22(18-25(24)29(41)43)49-31(45)38-27-16-20(33(34,35)36)12-13-23(27)26-11-7-8-14-37-26/h6-8,10-14,16,21-22,24-25H,4-5,9,15,17-19H2,1-3H3,(H,38,45)(H,39,42)(H,40,44,46)/b10-6-/t21-,22-,24-,25-,32-/m1/s1
InChIKeyAJDDSFYTQHZKBT-RXGYQGFRSA-N
MW721.67 g/mol
LogP5.30
Rot. Bonds7

About [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate

[(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 143732010) has the molecular formula C33H39F3N5O8P and a molecular weight of 721.67 g/mol. Its IUPAC name is [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate
PubChem CID143732010
Molecular FormulaC33H39F3N5O8P
Molecular Weight721.67 g/mol
Exact Mass721.25
IUPAC Name[(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate
SMILESCOP(=O)(NC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)C[C@H]1C(=O)N2)OC
InChIInChI=1S/C33H39F3N5O8P/c1-41-15-9-5-4-6-10-21-19-32(21,30(44)40-50(46,47-2)48-3)39-28(42)24-17-22(18-25(24)29(41)43)49-31(45)38-27-16-20(33(34,35)36)12-13-23(27)26-11-7-8-14-37-26/h6-8,10-14,16,21-22,24-25H,4-5,9,15,17-19H2,1-3H3,(H,38,45)(H,39,42)(H,40,44,46)/b10-6-/t21-,22-,24-,25-,32-/m1/s1
InChIKeyAJDDSFYTQHZKBT-RXGYQGFRSA-N
XLogP5.30
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 25002329
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate
CID 90854118
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 70921448
[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 15987438
[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 73215471
[(7Z)-1-carbamoyl-4-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate
CID 140535592
[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate
CID 73215436
[(1S,4R,6R,7Z,15S,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-fluoro-5-methylphenyl)carbamate
CID 24997168
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 70921483
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 91239437
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-cyano-5-methylphenyl)carbamate
CID 91442032
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate
CID 15987286

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate (CID 143732010) is [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate is COP(=O)(NC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)C[C@H]1C(=O)N2)OC.
What is the InChIKey of [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is AJDDSFYTQHZKBT-RXGYQGFRSA-N. The full InChI is InChI=1S/C33H39F3N5O8P/c1-41-15-9-5-4-6-10-21-19-32(21,30(44)40-50(46,47-2)48-3)39-28(42)24-17-22(18-25(24)29(41)43)49-31(45)38-27-16-20(33(34,35)36)12-13-23(27)26-11-7-8-14-37-26/h6-8,10-14,16,21-22,24-25H,4-5,9,15,17-19H2,1-3H3,(H,38,45)(H,39,42)(H,40,44,46)/b10-6-/t21-,22-,24-,25-,32-/m1/s1.
What are the key properties of [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate?
[(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 721.67 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 143732010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).