[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate

C23H35N3O7S — CID 90826577

IUPAC[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H35N3O7S/c1-16-10-12-17(13-11-16)34(30,31)26-19(21(28)32-20(27)18-9-7-15-24-18)8-5-6-14-25-22(29)33-23(2,3)4/h10-13,18-19,24,26H,5-9,14-15H2,1-4H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyLDGMXOPVDAMSMT-OALUTQOASA-N
MW497.61 g/mol
LogP2.16
Rot. Bonds10

About [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 90826577) has the molecular formula C23H35N3O7S and a molecular weight of 497.61 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID90826577
Molecular FormulaC23H35N3O7S
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H35N3O7S/c1-16-10-12-17(13-11-16)34(30,31)26-19(21(28)32-20(27)18-9-7-15-24-18)8-5-6-14-25-22(29)33-23(2,3)4/h10-13,18-19,24,26H,5-9,14-15H2,1-4H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyLDGMXOPVDAMSMT-OALUTQOASA-N
XLogP2.16
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
[(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)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90786903
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91509193
[(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
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57144952
[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57188989

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate (CID 90826577) is [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is LDGMXOPVDAMSMT-OALUTQOASA-N. The full InChI is InChI=1S/C23H35N3O7S/c1-16-10-12-17(13-11-16)34(30,31)26-19(21(28)32-20(27)18-9-7-15-24-18)8-5-6-14-25-22(29)33-23(2,3)4/h10-13,18-19,24,26H,5-9,14-15H2,1-4H3,(H,25,29)/t18-,19-/m0/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 497.61 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 90826577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).