[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C30H37F2N5O7S — CID 70826785

IUPAC[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESN[C@H]1CCC(F)(F)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C30H37F2N5O7S/c31-29(32)11-4-3-7-20-14-30(20,27(40)35-45(42,43)22-8-9-22)34-25(38)24-13-21(17-37(24)26(39)23(33)10-12-29)44-28(41)36-15-18-5-1-2-6-19(18)16-36/h1-3,5-7,20-24H,4,8-17,33H2,(H,34,38)(H,35,40)/b7-3-/t20-,21-,23+,24+,30-/m1/s1
InChIKeyYQHMERWZHWRTQM-OLWHYYEJSA-N
MW649.72 g/mol
LogP1.68
Rot. Bonds4

About [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 70826785) has the molecular formula C30H37F2N5O7S and a molecular weight of 649.72 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-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)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID70826785
Molecular FormulaC30H37F2N5O7S
Molecular Weight649.72 g/mol
Exact Mass649.24
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESN[C@H]1CCC(F)(F)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C30H37F2N5O7S/c31-29(32)11-4-3-7-20-14-30(20,27(40)35-45(42,43)22-8-9-22)34-25(38)24-13-21(17-37(24)26(39)23(33)10-12-29)44-28(41)36-15-18-5-1-2-6-19(18)16-36/h1-3,5-7,20-24H,4,8-17,33H2,(H,34,38)(H,35,40)/b7-3-/t20-,21-,23+,24+,30-/m1/s1
InChIKeyYQHMERWZHWRTQM-OLWHYYEJSA-N
XLogP1.68
TPSA168.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.72
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(oxan-4-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90981443
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 173464942
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 68655610
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91510975
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 68655609
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68655134
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90904422
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91466827
[(1S,4R,6S,14S,18R)-14-(cyclobutylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91572563
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554437
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554154
[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(2-methoxy-2-oxoethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 158311466

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-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)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 70826785) is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-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)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-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)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is N[C@H]1CCC(F)(F)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=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)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is YQHMERWZHWRTQM-OLWHYYEJSA-N. The full InChI is InChI=1S/C30H37F2N5O7S/c31-29(32)11-4-3-7-20-14-30(20,27(40)35-45(42,43)22-8-9-22)34-25(38)24-13-21(17-37(24)26(39)23(33)10-12-29)44-28(41)36-15-18-5-1-2-6-19(18)16-36/h1-3,5-7,20-24H,4,8-17,33H2,(H,34,38)(H,35,40)/b7-3-/t20-,21-,23+,24+,30-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 649.72 g/mol, XLogP of 1.68, 4 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)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70826785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).