1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide

C32H37N5O6S — CID 25142386

IUPAC1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide
SMILESC=C[C@@H]1C[C@@]1(NC(=O)C1CC(ON=C2c3ccccc3-c3ccccc32)CN1C(=O)NC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C32H37N5O6S/c1-5-19-17-32(19,29(39)36-44(41,42)21-14-15-21)33-28(38)26-16-20(18-37(26)30(40)34-31(2,3)4)43-35-27-24-12-8-6-10-22(24)23-11-7-9-13-25(23)27/h5-13,19-21,26H,1,14-18H2,2-4H3,(H,33,38)(H,34,40)(H,36,39)/t19-,20?,26?,32+/m1/s1
InChIKeyRDPLXOVDVFXHOC-QNFLYFKYSA-N
MW619.74 g/mol
LogP3.06
Rot. Bonds8

About 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide

1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide (PubChem CID 25142386) has the molecular formula C32H37N5O6S and a molecular weight of 619.74 g/mol. Its IUPAC name is 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide
PubChem CID25142386
Molecular FormulaC32H37N5O6S
Molecular Weight619.74 g/mol
Exact Mass619.25
IUPAC Name1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide
SMILESC=C[C@@H]1C[C@@]1(NC(=O)C1CC(ON=C2c3ccccc3-c3ccccc32)CN1C(=O)NC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C32H37N5O6S/c1-5-19-17-32(19,29(39)36-44(41,42)21-14-15-21)33-28(38)26-16-20(18-37(26)30(40)34-31(2,3)4)43-35-27-24-12-8-6-10-22(24)23-11-7-9-13-25(23)27/h5-13,19-21,26H,1,14-18H2,2-4H3,(H,33,38)(H,34,40)(H,36,39)/t19-,20?,26?,32+/m1/s1
InChIKeyRDPLXOVDVFXHOC-QNFLYFKYSA-N
XLogP3.06
TPSA146.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.74
LogP ≤ 53.06
H-Bond Donors ≤ 53
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

tert-butyl N-[[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1-carbonyl]amino]carbamate
CID 25134902
1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
CID 25141983
(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
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
[[(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
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
cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 25168096
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
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide (CID 25142386) is 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide is C=C[C@@H]1C[C@@]1(NC(=O)C1CC(ON=C2c3ccccc3-c3ccccc32)CN1C(=O)NC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide?
The InChIKey is RDPLXOVDVFXHOC-QNFLYFKYSA-N. The full InChI is InChI=1S/C32H37N5O6S/c1-5-19-17-32(19,29(39)36-44(41,42)21-14-15-21)33-28(38)26-16-20(18-37(26)30(40)34-31(2,3)4)43-35-27-24-12-8-6-10-22(24)23-11-7-9-13-25(23)27/h5-13,19-21,26H,1,14-18H2,2-4H3,(H,33,38)(H,34,40)(H,36,39)/t19-,20?,26?,32+/m1/s1.
What are the key properties of 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide?
1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide has a molecular weight of 619.74 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 25142386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).