[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

About [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 89376377) has the molecular formula C34H42F3N5O8S and a molecular weight of 737.80 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name	[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID	89376377
Molecular Formula	C34H42F3N5O8S
Molecular Weight	737.80 g/mol
Exact Mass	737.27
IUPAC Name	[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILES	O=C(CCC(F)(F)F)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NOS(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChI	InChI=1S/C34H42F3N5O8S/c35-34(36,37)15-14-28(43)38-26-11-5-3-1-2-4-10-23-17-33(23,31(46)40-50-51(48)25-12-13-25)39-29(44)27-16-24(20-42(27)30(26)45)49-32(47)41-18-21-8-6-7-9-22(21)19-41/h4,6-10,23-27H,1-3,5,11-20H2,(H,38,43)(H,39,44)(H,40,46)/b10-4-/t23-,24-,26+,27+,33-,51?/m1/s1
InChIKey	DOULSTCECHIHMY-XKJCYNLTSA-N
XLogP	3.20
TPSA	163.45 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.80
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 89376377) is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is O=C(CCC(F)(F)F)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NOS(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is DOULSTCECHIHMY-XKJCYNLTSA-N. The full InChI is InChI=1S/C34H42F3N5O8S/c35-34(36,37)15-14-28(43)38-26-11-5-3-1-2-4-10-23-17-33(23,31(46)40-50-51(48)25-12-13-25)39-29(44)27-16-24(20-42(27)30(26)45)49-32(47)41-18-21-8-6-7-9-22(21)19-41/h4,6-10,23-27H,1-3,5,11-20H2,(H,38,43)(H,39,44)(H,40,46)/b10-4-/t23-,24-,26+,27+,33-,51?/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 737.80 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfinyloxycarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89376377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).