tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate

C26H31N5O5S — CID 10186536

IUPACtert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C26H31N5O5S/c1-26(2,3)36-25(34)30-14-18(23(33)29-35)20(15-30)27-22(32)17-11-9-16(10-12-17)13-31-21-8-6-5-7-19(21)28-24(31)37-4/h5-12,18,20,35H,13-15H2,1-4H3,(H,27,32)(H,29,33)/t18-,20+/m0/s1
InChIKeySDNMPMDMJTYOAW-AZUAARDMSA-N
MW525.63 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 10186536) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID10186536
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C26H31N5O5S/c1-26(2,3)36-25(34)30-14-18(23(33)29-35)20(15-30)27-22(32)17-11-9-16(10-12-17)13-31-21-8-6-5-7-19(21)28-24(31)37-4/h5-12,18,20,35H,13-15H2,1-4H3,(H,27,32)(H,29,33)/t18-,20+/m0/s1
InChIKeySDNMPMDMJTYOAW-AZUAARDMSA-N
XLogP3.28
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 10186536) is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SDNMPMDMJTYOAW-AZUAARDMSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-26(2,3)36-25(34)30-14-18(23(33)29-35)20(15-30)27-22(32)17-11-9-16(10-12-17)13-31-21-8-6-5-7-19(21)28-24(31)37-4/h5-12,18,20,35H,13-15H2,1-4H3,(H,27,32)(H,29,33)/t18-,20+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10186536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).