tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

C40H41BrN6O4 — CID 166347263

IUPACtert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(CN(Cc2ccco2)C(=O)[C@@H]2CC(n3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)CN2C(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C40H41BrN6O4/c1-27-16-17-30(34(41)19-27)22-44(26-33-14-10-18-50-33)38(48)37-21-32(25-46(37)39(49)51-40(2,3)4)47-24-31(42-43-47)23-45-35-15-9-8-13-29(35)20-36(45)28-11-6-5-7-12-28/h5-20,24,32,37H,21-23,25-26H2,1-4H3/t32?,37-/m0/s1
InChIKeyJVNMIVSRMDBQAT-SLXAZOFISA-N
MW749.71 g/mol
LogP8.39
Rot. Bonds9

About tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166347263) has the molecular formula C40H41BrN6O4 and a molecular weight of 749.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID166347263
Molecular FormulaC40H41BrN6O4
Molecular Weight749.71 g/mol
Exact Mass748.24
IUPAC Nametert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(CN(Cc2ccco2)C(=O)[C@@H]2CC(n3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)CN2C(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C40H41BrN6O4/c1-27-16-17-30(34(41)19-27)22-44(26-33-14-10-18-50-33)38(48)37-21-32(25-46(37)39(49)51-40(2,3)4)47-24-31(42-43-47)23-45-35-15-9-8-13-29(35)20-36(45)28-11-6-5-7-12-28/h5-20,24,32,37H,21-23,25-26H2,1-4H3/t32?,37-/m0/s1
InChIKeyJVNMIVSRMDBQAT-SLXAZOFISA-N
XLogP8.39
TPSA98.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.71
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 95387046
(2R,4R)-1-acetyl-N,N-bis(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 167883532
N-(furan-2-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]benzamide
CID 1466456
tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 166345113
tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate
CID 157121444
(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102587244
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
trans-(1S,2S)-N-benzyl-N-(furan-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 94823542
2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 71450437
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
(3R)-N,N-bis(furan-2-ylmethyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35767497

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (CID 166347263) is tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is Cc1ccc(CN(Cc2ccco2)C(=O)[C@@H]2CC(n3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)CN2C(=O)OC(C)(C)C)c(Br)c1.
What is the InChIKey of tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is JVNMIVSRMDBQAT-SLXAZOFISA-N. The full InChI is InChI=1S/C40H41BrN6O4/c1-27-16-17-30(34(41)19-27)22-44(26-33-14-10-18-50-33)38(48)37-21-32(25-46(37)39(49)51-40(2,3)4)47-24-31(42-43-47)23-45-35-15-9-8-13-29(35)20-36(45)28-11-6-5-7-12-28/h5-20,24,32,37H,21-23,25-26H2,1-4H3/t32?,37-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 749.71 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166347263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).