[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate

C35H47N5O7S2 — CID 70318247

IUPAC[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C)ccc2C2=NC(C)CS2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C35H47N5O7S2/c1-6-8-9-10-15-40(5)32(42)28-18-24(47-34(44)37-29-16-21(3)11-14-26(29)31-36-22(4)20-48-31)17-27(28)30(41)38-35(19-23(35)7-2)33(43)39-49(45,46)25-12-13-25/h6-7,11,14,16,22-25,27-28H,1-2,8-10,12-13,15,17-20H2,3-5H3,(H,37,44)(H,38,41)(H,39,43)/t22?,23-,24-,27-,28-,35-/m1/s1
InChIKeyQCZKJMZKAAEHQT-CXDJYWQXSA-N
MW713.92 g/mol
LogP4.30
Rot. Bonds15

About [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate

[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate (PubChem CID 70318247) has the molecular formula C35H47N5O7S2 and a molecular weight of 713.92 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate
PubChem CID70318247
Molecular FormulaC35H47N5O7S2
Molecular Weight713.92 g/mol
Exact Mass713.29
IUPAC Name[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C)ccc2C2=NC(C)CS2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C35H47N5O7S2/c1-6-8-9-10-15-40(5)32(42)28-18-24(47-34(44)37-29-16-21(3)11-14-26(29)31-36-22(4)20-48-31)17-27(28)30(41)38-35(19-23(35)7-2)33(43)39-49(45,46)25-12-13-25/h6-7,11,14,16,22-25,27-28H,1-2,8-10,12-13,15,17-20H2,3-5H3,(H,37,44)(H,38,41)(H,39,43)/t22?,23-,24-,27-,28-,35-/m1/s1
InChIKeyQCZKJMZKAAEHQT-CXDJYWQXSA-N
XLogP4.30
TPSA163.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.92
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate with MolForge

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Related Compounds

[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate
CID 70318853
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate
CID 70314910
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 66870993
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 66871670
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 66871064
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 68881638
methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate
CID 143731970
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] carbonochloridate;[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 2,3-dihydroindole-1-carboxylate;(1R,2R,4R)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 158316806
(1R,2R,4S)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 89069414
[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 162553163
(1R,2R,4S)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-N-hex-5-enyl-4-hydroxy-N-methylcyclopentane-1-carboxamide
CID 159910147
ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate?
The IUPAC name of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate (CID 70318247) is [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate?
The canonical SMILES for [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C)ccc2C2=NC(C)CS2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.
What is the InChIKey of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate?
The InChIKey is QCZKJMZKAAEHQT-CXDJYWQXSA-N. The full InChI is InChI=1S/C35H47N5O7S2/c1-6-8-9-10-15-40(5)32(42)28-18-24(47-34(44)37-29-16-21(3)11-14-26(29)31-36-22(4)20-48-31)17-27(28)30(41)38-35(19-23(35)7-2)33(43)39-49(45,46)25-12-13-25/h6-7,11,14,16,22-25,27-28H,1-2,8-10,12-13,15,17-20H2,3-5H3,(H,37,44)(H,38,41)(H,39,43)/t22?,23-,24-,27-,28-,35-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate?
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate has a molecular weight of 713.92 g/mol, XLogP of 4.30, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate is sourced from PubChem (CID 70318247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).