methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate

C30H40N4O9S — CID 143731970

IUPACmethyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cccc(C(=O)OC)c2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C30H40N4O9S/c1-4-5-6-7-15-34(2)26(36)24-18-21(43-29(39)31-20-10-8-9-19(16-20)27(37)42-3)17-23(24)25(35)32-30(13-14-30)28(38)33-44(40,41)22-11-12-22/h4,8-10,16,21-24H,1,5-7,11-15,17-18H2,2-3H3,(H,31,39)(H,32,35)(H,33,38)/t21-,23-,24-/m1/s1
InChIKeyROJADJMJRHEVAV-GMKZXUHWSA-N
MW632.74 g/mol
LogP2.49
Rot. Bonds14

About methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate

methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate (PubChem CID 143731970) has the molecular formula C30H40N4O9S and a molecular weight of 632.74 g/mol. Its IUPAC name is methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate
PubChem CID143731970
Molecular FormulaC30H40N4O9S
Molecular Weight632.74 g/mol
Exact Mass632.25
IUPAC Namemethyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cccc(C(=O)OC)c2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C30H40N4O9S/c1-4-5-6-7-15-34(2)26(36)24-18-21(43-29(39)31-20-10-8-9-19(16-20)27(37)42-3)17-23(24)25(35)32-30(13-14-30)28(38)33-44(40,41)22-11-12-22/h4,8-10,16,21-24H,1,5-7,11-15,17-18H2,2-3H3,(H,31,39)(H,32,35)(H,33,38)/t21-,23-,24-/m1/s1
InChIKeyROJADJMJRHEVAV-GMKZXUHWSA-N
XLogP2.49
TPSA177.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.74
LogP ≤ 52.49
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 methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate with MolForge

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Related Compounds

[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] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 68881638
[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-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate
CID 123373671
[(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)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-N-hex-5-enyl-4-hydroxy-N-methylcyclopentane-1-carboxamide
CID 159910147
methyl 3-[[2-(diethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109139360
(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
[(1R,3R)-3-carbamoyl-4-[[(Z)-8-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]oct-7-enyl]-methylcarbamoyl]cyclopentyl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 130280480
2-N-(3-bromophenyl)-1-N-butyl-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109140203
ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate
CID 15986128

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate?
The IUPAC name of methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate (CID 143731970) is methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate?
The canonical SMILES for methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cccc(C(=O)OC)c2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1.
What is the InChIKey of methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate?
The InChIKey is ROJADJMJRHEVAV-GMKZXUHWSA-N. The full InChI is InChI=1S/C30H40N4O9S/c1-4-5-6-7-15-34(2)26(36)24-18-21(43-29(39)31-20-10-8-9-19(16-20)27(37)42-3)17-23(24)25(35)32-30(13-14-30)28(38)33-44(40,41)22-11-12-22/h4,8-10,16,21-24H,1,5-7,11-15,17-18H2,2-3H3,(H,31,39)(H,32,35)(H,33,38)/t21-,23-,24-/m1/s1.
What are the key properties of methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate?
methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate has a molecular weight of 632.74 g/mol, XLogP of 2.49, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate is sourced from PubChem (CID 143731970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).