benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate

C21H27N3O4S2 — CID 15421768

IUPACbenzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C(=O)N(CCS)CC(=O)NCCS
InChIInChI=1S/C21H27N3O4S2/c1-14-18(20(26)24(9-11-30)12-17(25)22-8-10-29)15(2)23-19(14)21(27)28-13-16-6-4-3-5-7-16/h3-7,23,29-30H,8-13H2,1-2H3,(H,22,25)
InChIKeyCFTCGRWQKIEMKG-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.41
Rot. Bonds10

About benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate

benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 15421768) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID15421768
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Namebenzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C(=O)N(CCS)CC(=O)NCCS
InChIInChI=1S/C21H27N3O4S2/c1-14-18(20(26)24(9-11-30)12-17(25)22-8-10-29)15(2)23-19(14)21(27)28-13-16-6-4-3-5-7-16/h3-7,23,29-30H,8-13H2,1-2H3,(H,22,25)
InChIKeyCFTCGRWQKIEMKG-UHFFFAOYSA-N
XLogP2.41
TPSA91.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
methyl 5-[benzyl(2-hydroxyethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86927526
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403

Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate (CID 15421768) is benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C(=O)N(CCS)CC(=O)NCCS.
What is the InChIKey of benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is CFTCGRWQKIEMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-14-18(20(26)24(9-11-30)12-17(25)22-8-10-29)15(2)23-19(14)21(27)28-13-16-6-4-3-5-7-16/h3-7,23,29-30H,8-13H2,1-2H3,(H,22,25).
What are the key properties of benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate?
benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15421768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).