[[(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

C41H45N5O9S — CID 25167818

IUPAC[[(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
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOC(=O)COCc1ccccc1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H45N5O9S/c1-4-27-21-41(27,40(50)45-56(51,52)29-18-19-29)42-38(48)34-20-28(54-44-37-32-16-10-8-14-30(32)31-15-9-11-17-33(31)37)22-46(34)39(49)36(25(2)3)43-55-35(47)24-53-23-26-12-6-5-7-13-26/h4-17,25,27-29,34,36,43H,1,18-24H2,2-3H3,(H,42,48)(H,45,50)/t27-,28-,34+,36-,41+/m1/s1
InChIKeyBUGYTRYYABNNMB-FPKQVMGWSA-N
MW783.90 g/mol
LogP3.36
Rot. Bonds16

About [[(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

[[(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 (PubChem CID 25167818) has the molecular formula C41H45N5O9S and a molecular weight of 783.90 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID25167818
Molecular FormulaC41H45N5O9S
Molecular Weight783.90 g/mol
Exact Mass783.29
IUPAC Name[[(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
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOC(=O)COCc1ccccc1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H45N5O9S/c1-4-27-21-41(27,40(50)45-56(51,52)29-18-19-29)42-38(48)34-20-28(54-44-37-32-16-10-8-14-30(32)31-15-9-11-17-33(31)37)22-46(34)39(49)36(25(2)3)43-55-35(47)24-53-23-26-12-6-5-7-13-26/h4-17,25,27-29,34,36,43H,1,18-24H2,2-3H3,(H,42,48)(H,45,50)/t27-,28-,34+,36-,41+/m1/s1
InChIKeyBUGYTRYYABNNMB-FPKQVMGWSA-N
XLogP3.36
TPSA181.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.90
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze [[(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 with MolForge

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Related Compounds

[[(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
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
1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
CID 25141983
1-N-tert-butyl-2-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1,2-dicarboxamide
CID 25142386
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
tert-butyl N-[[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1-carbonyl]amino]carbamate
CID 25134902
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
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
N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 25142256
(2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423581
tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 10100889

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOC(=O)COCc1ccccc1)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [[(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?
The InChIKey is BUGYTRYYABNNMB-FPKQVMGWSA-N. The full InChI is InChI=1S/C41H45N5O9S/c1-4-27-21-41(27,40(50)45-56(51,52)29-18-19-29)42-38(48)34-20-28(54-44-37-32-16-10-8-14-30(32)31-15-9-11-17-33(31)37)22-46(34)39(49)36(25(2)3)43-55-35(47)24-53-23-26-12-6-5-7-13-26/h4-17,25,27-29,34,36,43H,1,18-24H2,2-3H3,(H,42,48)(H,45,50)/t27-,28-,34+,36-,41+/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 783.90 g/mol, XLogP of 3.36, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 25167818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).