[(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate

About [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 68859126) has the molecular formula C35H46Cl2N6O8S and a molecular weight of 781.76 g/mol. Its IUPAC name is [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name	[(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate
PubChem CID	68859126
Molecular Formula	C35H46Cl2N6O8S
Molecular Weight	781.76 g/mol
Exact Mass	780.25
IUPAC Name	[(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate
SMILES	CC(C)(C)NC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cc(Cl)c(Cl)cc4C3)CN2C1=O
InChI	InChI=1S/C35H46Cl2N6O8S/c1-34(2,3)40-32(47)38-27-10-8-6-4-5-7-9-22-16-35(22,31(46)41-52(49,50)24-11-12-24)39-29(44)28-15-23(19-43(28)30(27)45)51-33(48)42-17-20-13-25(36)26(37)14-21(20)18-42/h7,9,13-14,22-24,27-28H,4-6,8,10-12,15-19H2,1-3H3,(H,39,44)(H,41,46)(H2,38,40,47)/b9-7+/t22-,23-,27+,28+,35-/m1/s1
InChIKey	WSVSNVIBQOIJAL-BVPIFRGJSA-N
XLogP	3.88
TPSA	183.32 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.76
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate (CID 68859126) is [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)NC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cc(Cl)c(Cl)cc4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WSVSNVIBQOIJAL-BVPIFRGJSA-N. The full InChI is InChI=1S/C35H46Cl2N6O8S/c1-34(2,3)40-32(47)38-27-10-8-6-4-5-7-9-22-16-35(22,31(46)41-52(49,50)24-11-12-24)39-29(44)28-15-23(19-43(28)30(27)45)51-33(48)42-17-20-13-25(36)26(37)14-21(20)18-42/h7,9,13-14,22-24,27-28H,4-6,8,10-12,15-19H2,1-3H3,(H,39,44)(H,41,46)(H2,38,40,47)/b9-7+/t22-,23-,27+,28+,35-/m1/s1.

What are the key properties of [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 781.76 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68859126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).