[[(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

C38H46N6O8S — CID 25167688

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] piperidine-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOC(=O)N1CCCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H46N6O8S/c1-4-24-21-38(24,36(47)42-53(49,50)26-16-17-26)39-34(45)31-20-25(51-41-33-29-14-8-6-12-27(29)28-13-7-9-15-30(28)33)22-44(31)35(46)32(23(2)3)40-52-37(48)43-18-10-5-11-19-43/h4,6-9,12-15,23-26,31-32,40H,1,5,10-11,16-22H2,2-3H3,(H,39,45)(H,42,47)/t24-,25-,31+,32-,38+/m1/s1
InChIKeySBDLLAJXCIOWIV-VSMVTTDISA-N
MW746.89 g/mol
LogP3.23
Rot. Bonds12

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] piperidine-1-carboxylate

[[(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 (PubChem CID 25167688) has the molecular formula C38H46N6O8S and a molecular weight of 746.89 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] piperidine-1-carboxylate.

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] piperidine-1-carboxylate
PubChem CID25167688
Molecular FormulaC38H46N6O8S
Molecular Weight746.89 g/mol
Exact Mass746.31
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] piperidine-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOC(=O)N1CCCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H46N6O8S/c1-4-24-21-38(24,36(47)42-53(49,50)26-16-17-26)39-34(45)31-20-25(51-41-33-29-14-8-6-12-27(29)28-13-7-9-15-30(28)33)22-44(31)35(46)32(23(2)3)40-52-37(48)43-18-10-5-11-19-43/h4,6-9,12-15,23-26,31-32,40H,1,5,10-11,16-22H2,2-3H3,(H,39,45)(H,42,47)/t24-,25-,31+,32-,38+/m1/s1
InChIKeySBDLLAJXCIOWIV-VSMVTTDISA-N
XLogP3.23
TPSA175.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.89
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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] piperidine-1-carboxylate with MolForge

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Related Compounds

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
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] 2-phenylmethoxyacetate
CID 25167818
(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
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
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
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
CID 59450707
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] phenoxazine-10-carboxylate
CID 59450847
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
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

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] piperidine-1-carboxylate?
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] piperidine-1-carboxylate (CID 25167688) 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] piperidine-1-carboxylate.
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] piperidine-1-carboxylate?
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] piperidine-1-carboxylate is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOC(=O)N1CCCCC1)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] piperidine-1-carboxylate?
The InChIKey is SBDLLAJXCIOWIV-VSMVTTDISA-N. The full InChI is InChI=1S/C38H46N6O8S/c1-4-24-21-38(24,36(47)42-53(49,50)26-16-17-26)39-34(45)31-20-25(51-41-33-29-14-8-6-12-27(29)28-13-7-9-15-30(28)33)22-44(31)35(46)32(23(2)3)40-52-37(48)43-18-10-5-11-19-43/h4,6-9,12-15,23-26,31-32,40H,1,5,10-11,16-22H2,2-3H3,(H,39,45)(H,42,47)/t24-,25-,31+,32-,38+/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] piperidine-1-carboxylate?
[[(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 has a molecular weight of 746.89 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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] piperidine-1-carboxylate is sourced from PubChem (CID 25167688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).