cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H42N4O9S — CID 76605025

IUPACcyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CC1(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C26H42N4O9S/c1-5-15-13-26(15,23(34)29-40(36,37)39-18-10-11-18)28-21(32)19-12-16(31)14-30(19)22(33)20(25(2,3)4)27-24(35)38-17-8-6-7-9-17/h15-20,31H,5-14H2,1-4H3,(H,27,35)(H,28,32)(H,29,34)
InChIKeySOSXQDJTGBLZPH-UHFFFAOYSA-N
MW586.71 g/mol
LogP0.86
Rot. Bonds10

About cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 76605025) has the molecular formula C26H42N4O9S and a molecular weight of 586.71 g/mol. Its IUPAC name is cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID76605025
Molecular FormulaC26H42N4O9S
Molecular Weight586.71 g/mol
Exact Mass586.27
IUPAC Namecyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CC1(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C26H42N4O9S/c1-5-15-13-26(15,23(34)29-40(36,37)39-18-10-11-18)28-21(32)19-12-16(31)14-30(19)22(33)20(25(2,3)4)27-24(35)38-17-8-6-7-9-17/h15-20,31H,5-14H2,1-4H3,(H,27,35)(H,28,32)(H,29,34)
InChIKeySOSXQDJTGBLZPH-UHFFFAOYSA-N
XLogP0.86
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopentyl N-[(2S)-1-[(4R)-2-[[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25216153
cyclopentyl N-[(2S)-1-[(4R)-2-[[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25216408
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;1,5-dichloro-6-methoxyisoquinoline;trans-(1R,2S)-1-[[(2S,4R)-4-(5-chloro-6-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161227249
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
[(3R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(cyclopentyloxycarbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-[1,4]dioxepino[2,3-f]isoindole-8-carboxylate
CID 88919347
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24800967
cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70265912
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
CID 59781460
cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161054826
cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24799222
trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid
CID 24799751

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 76605025) is cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1CC1(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.
What is the InChIKey of cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SOSXQDJTGBLZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O9S/c1-5-15-13-26(15,23(34)29-40(36,37)39-18-10-11-18)28-21(32)19-12-16(31)14-30(19)22(33)20(25(2,3)4)27-24(35)38-17-8-6-7-9-17/h15-20,31H,5-14H2,1-4H3,(H,27,35)(H,28,32)(H,29,34).
What are the key properties of cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 586.71 g/mol, XLogP of 0.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76605025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).