1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide

C34H38N4O6S — CID 25141983

IUPAC1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(NC(=O)C1CC(ON=C2c3ccccc3-c3ccccc32)CN1C(=O)CC1CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C34H38N4O6S/c1-2-22-19-34(22,33(41)37-45(42,43)24-15-16-24)35-32(40)29-18-23(20-38(29)30(39)17-21-9-3-4-10-21)44-36-31-27-13-7-5-11-25(27)26-12-6-8-14-28(26)31/h2,5-8,11-14,21-24,29H,1,3-4,9-10,15-20H2,(H,35,40)(H,37,41)/t22-,23?,29?,34+/m1/s1
InChIKeyJDSHLYZPVDSHTP-FQWLQDKQSA-N
MW630.77 g/mol
LogP3.66
Rot. Bonds10

About 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide

1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide (PubChem CID 25141983) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
PubChem CID25141983
Molecular FormulaC34H38N4O6S
Molecular Weight630.77 g/mol
Exact Mass630.25
IUPAC Name1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(NC(=O)C1CC(ON=C2c3ccccc3-c3ccccc32)CN1C(=O)CC1CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C34H38N4O6S/c1-2-22-19-34(22,33(41)37-45(42,43)24-15-16-24)35-32(40)29-18-23(20-38(29)30(39)17-21-9-3-4-10-21)44-36-31-27-13-7-5-11-25(27)26-12-6-8-14-28(26)31/h2,5-8,11-14,21-24,29H,1,3-4,9-10,15-20H2,(H,35,40)(H,37,41)/t22-,23?,29?,34+/m1/s1
InChIKeyJDSHLYZPVDSHTP-FQWLQDKQSA-N
XLogP3.66
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.77
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide
CID 25142386
tert-butyl N-[[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1-carbonyl]amino]carbamate
CID 25134902
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25010506
[[(2R)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino] piperidine-1-carboxylate
CID 25167688
(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
CID 25169170
[[(2R)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino] 2-phenylmethoxyacetate
CID 25167818
(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105956
cyclopentyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 24801654
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 25115444
N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxyacetyl)-4-[(E)-(5-methoxy-2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
CID 25143184
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(E)-(3-phenylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25010158
cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 25167822

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide (CID 25141983) is 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(NC(=O)C1CC(ON=C2c3ccccc3-c3ccccc32)CN1C(=O)CC1CCCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?
The InChIKey is JDSHLYZPVDSHTP-FQWLQDKQSA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-2-22-19-34(22,33(41)37-45(42,43)24-15-16-24)35-32(40)29-18-23(20-38(29)30(39)17-21-9-3-4-10-21)44-36-31-27-13-7-5-11-25(27)26-12-6-8-14-28(26)31/h2,5-8,11-14,21-24,29H,1,3-4,9-10,15-20H2,(H,35,40)(H,37,41)/t22-,23?,29?,34+/m1/s1.
What are the key properties of 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?
1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide has a molecular weight of 630.77 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25141983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).