[(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

About [(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

[(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 (PubChem CID 140535592) has the molecular formula C34H38F3N5O7S and a molecular weight of 717.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	140535592
Molecular Formula	C34H38F3N5O7S
Molecular Weight	717.77 g/mol
Exact Mass	717.24
IUPAC Name	[(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
SMILES	CN1CCCC/C=C\C2CC2(S(=O)(=O)C2CC2)NC(=O)C2(C(N)=O)CC(OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)CC2C1=O
InChI	InChI=1S/C34H38F3N5O7S/c1-42-15-7-3-2-4-8-21-18-33(21,50(47,48)23-11-12-23)41-30(45)32(29(38)44)19-22(17-25(32)28(42)43)49-31(46)40-27-16-20(34(35,36)37)10-13-24(27)26-9-5-6-14-39-26/h4-6,8-10,13-14,16,21-23,25H,2-3,7,11-12,15,17-19H2,1H3,(H2,38,44)(H,40,46)(H,41,45)/b8-4-
InChIKey	GYNCBSFKCQFRBI-YWEYNIOJSA-N
XLogP	4.17
TPSA	177.86 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CN1CCCC/C=C\C2CC2(S(=O)(=O)C2CC2)NC(=O)C2(C(N)=O)CC(OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)CC2C1=O.

What is the InChIKey of [(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?

The InChIKey is GYNCBSFKCQFRBI-YWEYNIOJSA-N. The full InChI is InChI=1S/C34H38F3N5O7S/c1-42-15-7-3-2-4-8-21-18-33(21,50(47,48)23-11-12-23)41-30(45)32(29(38)44)19-22(17-25(32)28(42)43)49-31(46)40-27-16-20(34(35,36)37)10-13-24(27)26-9-5-6-14-39-26/h4-6,8-10,13-14,16,21-23,25H,2-3,7,11-12,15,17-19H2,1H3,(H2,38,44)(H,40,46)(H,41,45)/b8-4-.

What are the key properties of [(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?

[(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 has a molecular weight of 717.77 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 140535592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).