[(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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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).