[(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

C36H49ClN6O8S — CID 163702539

IUPAC[(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(NC1CCCC1)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN2C1=O
InChIInChI=1S/C36H49ClN6O8S/c37-25-13-12-22-19-42(20-23(22)16-25)35(48)51-27-17-30-31(44)40-36(33(46)41-52(49,50)28-14-15-28)18-24(36)8-4-2-1-3-5-11-29(32(45)43(30)21-27)39-34(47)38-26-9-6-7-10-26/h12-13,16,24,26-30H,1-11,14-15,17-21H2,(H,40,44)(H,41,46)(H2,38,39,47)/t24-,27-,29+,30+,36-/m1/s1
InChIKeyKCHABPWYJCIBHC-COYUCNKXSA-N
MW761.34 g/mol
LogP3.60
Rot. Bonds6

About [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 163702539) has the molecular formula C36H49ClN6O8S and a molecular weight of 761.34 g/mol. Its IUPAC name is [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
PubChem CID163702539
Molecular FormulaC36H49ClN6O8S
Molecular Weight761.34 g/mol
Exact Mass760.30
IUPAC Name[(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(NC1CCCC1)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN2C1=O
InChIInChI=1S/C36H49ClN6O8S/c37-25-13-12-22-19-42(20-23(22)16-25)35(48)51-27-17-30-31(44)40-36(33(46)41-52(49,50)28-14-15-28)18-24(36)8-4-2-1-3-5-11-29(32(45)43(30)21-27)39-34(47)38-26-9-6-7-10-26/h12-13,16,24,26-30H,1-11,14-15,17-21H2,(H,40,44)(H,41,46)(H2,38,39,47)/t24-,27-,29+,30+,36-/m1/s1
InChIKeyKCHABPWYJCIBHC-COYUCNKXSA-N
XLogP3.60
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.34
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
CID 163820511
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
CID 70331292
[(4R,6R,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59554229
[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2,2,2-trifluoroethylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 154560122
[(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
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554180
[(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25143572
[(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,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90892666
[(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70996106
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (CID 163702539) is [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate is O=C(NC1CCCC1)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is KCHABPWYJCIBHC-COYUCNKXSA-N. The full InChI is InChI=1S/C36H49ClN6O8S/c37-25-13-12-22-19-42(20-23(22)16-25)35(48)51-27-17-30-31(44)40-36(33(46)41-52(49,50)28-14-15-28)18-24(36)8-4-2-1-3-5-11-29(32(45)43(30)21-27)39-34(47)38-26-9-6-7-10-26/h12-13,16,24,26-30H,1-11,14-15,17-21H2,(H,40,44)(H,41,46)(H2,38,39,47)/t24-,27-,29+,30+,36-/m1/s1.
What are the key properties of [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 761.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 163702539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).