[(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

C34H45N5O8S — CID 70318853

IUPAC[(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
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C)ccc2C2=NCCO2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C34H45N5O8S/c1-5-7-8-9-15-39(4)31(41)27-19-23(47-33(43)36-28-17-21(3)10-13-25(28)30-35-14-16-46-30)18-26(27)29(40)37-34(20-22(34)6-2)32(42)38-48(44,45)24-11-12-24/h5-6,10,13,17,22-24,26-27H,1-2,7-9,11-12,14-16,18-20H2,3-4H3,(H,36,43)(H,37,40)(H,38,42)/t22-,23-,26-,27-,34-/m1/s1
InChIKeyMSOQYVXXKVWDNA-RDFWRNCJSA-N
MW683.83 g/mol
LogP3.20
Rot. Bonds15

About [(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

[(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 (PubChem CID 70318853) has the molecular formula C34H45N5O8S and a molecular weight of 683.83 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-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate.

Molecular Properties

Compound Name[(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
PubChem CID70318853
Molecular FormulaC34H45N5O8S
Molecular Weight683.83 g/mol
Exact Mass683.30
IUPAC Name[(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
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C)ccc2C2=NCCO2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C34H45N5O8S/c1-5-7-8-9-15-39(4)31(41)27-19-23(47-33(43)36-28-17-21(3)10-13-25(28)30-35-14-16-46-30)18-26(27)29(40)37-34(20-22(34)6-2)32(42)38-48(44,45)24-11-12-24/h5-6,10,13,17,22-24,26-27H,1-2,7-9,11-12,14-16,18-20H2,3-4H3,(H,36,43)(H,37,40)(H,38,42)/t22-,23-,26-,27-,34-/m1/s1
InChIKeyMSOQYVXXKVWDNA-RDFWRNCJSA-N
XLogP3.20
TPSA172.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.83
LogP ≤ 53.20
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-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]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-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate
CID 70318247
[(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-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
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
(1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide
CID 160950324
ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970
(1R,2R,4R)-1-N-[(1R,2S)-2-ethenyl-1-ethylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 88986056

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-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate?
The IUPAC name of [(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) is [(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.
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-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate?
The canonical SMILES for [(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 is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C)ccc2C2=NCCO2)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-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate?
The InChIKey is MSOQYVXXKVWDNA-RDFWRNCJSA-N. The full InChI is InChI=1S/C34H45N5O8S/c1-5-7-8-9-15-39(4)31(41)27-19-23(47-33(43)36-28-17-21(3)10-13-25(28)30-35-14-16-46-30)18-26(27)29(40)37-34(20-22(34)6-2)32(42)38-48(44,45)24-11-12-24/h5-6,10,13,17,22-24,26-27H,1-2,7-9,11-12,14-16,18-20H2,3-4H3,(H,36,43)(H,37,40)(H,38,42)/t22-,23-,26-,27-,34-/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-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate?
[(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 has a molecular weight of 683.83 g/mol, XLogP of 3.20, 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-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate is sourced from PubChem (CID 70318853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).