[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate

C23H35N3O7S — CID 91509193

IUPAC[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](CCCCN)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H35N3O7S/c1-16-10-12-17(13-11-16)34(30,31)26(22(29)33-23(2,3)4)19(9-5-6-14-24)21(28)32-20(27)18-8-7-15-25-18/h10-13,18-19,25H,5-9,14-15,24H2,1-4H3/t18-,19+/m0/s1
InChIKeyZYUNAQIPJIREOD-RBUKOAKNSA-N
MW497.61 g/mol
LogP2.24
Rot. Bonds9

About [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate

[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 91509193) has the molecular formula C23H35N3O7S and a molecular weight of 497.61 g/mol. Its IUPAC name is [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID91509193
Molecular FormulaC23H35N3O7S
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC Name[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](CCCCN)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H35N3O7S/c1-16-10-12-17(13-11-16)34(30,31)26(22(29)33-23(2,3)4)19(9-5-6-14-24)21(28)32-20(27)18-8-7-15-25-18/h10-13,18-19,25H,5-9,14-15,24H2,1-4H3/t18-,19+/m0/s1
InChIKeyZYUNAQIPJIREOD-RBUKOAKNSA-N
XLogP2.24
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90826577
methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10874124
[(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 91340817
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701
tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 57143345
[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57211585
tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 91139344
methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate
CID 102371375
tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 102085453
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone
CID 175701962
[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90786903

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate (CID 91509193) is [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](CCCCN)C(=O)OC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ZYUNAQIPJIREOD-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H35N3O7S/c1-16-10-12-17(13-11-16)34(30,31)26(22(29)33-23(2,3)4)19(9-5-6-14-24)21(28)32-20(27)18-8-7-15-25-18/h10-13,18-19,25H,5-9,14-15,24H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 497.61 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 91509193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).