tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate

C54H56N8O2S — CID 150306139

IUPACtert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate
SMILESCCCc1nc(CSc2ccc(N)c(N(C)C(=O)OC(C)(C)C)c2)c(CC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H56N8O2S/c1-7-20-50-56-47(37-65-43-33-34-46(55)49(35-43)60(6)52(63)64-53(3,4)5)48(8-2)61(50)36-38-29-31-39(32-30-38)44-27-18-19-28-45(44)51-57-58-59-62(51)54(40-21-12-9-13-22-40,41-23-14-10-15-24-41)42-25-16-11-17-26-42/h9-19,21-35H,7-8,20,36-37,55H2,1-6H3
InChIKeyGKQBQRLEYPIKCU-UHFFFAOYSA-N
MW881.16 g/mol
LogP11.85
Rot. Bonds15

About tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate

tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate (PubChem CID 150306139) has the molecular formula C54H56N8O2S and a molecular weight of 881.16 g/mol. Its IUPAC name is tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate
PubChem CID150306139
Molecular FormulaC54H56N8O2S
Molecular Weight881.16 g/mol
Exact Mass880.42
IUPAC Nametert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate
SMILESCCCc1nc(CSc2ccc(N)c(N(C)C(=O)OC(C)(C)C)c2)c(CC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H56N8O2S/c1-7-20-50-56-47(37-65-43-33-34-46(55)49(35-43)60(6)52(63)64-53(3,4)5)48(8-2)61(50)36-38-29-31-39(32-30-38)44-27-18-19-28-45(44)51-57-58-59-62(51)54(40-21-12-9-13-22-40,41-23-14-10-15-24-41)42-25-16-11-17-26-42/h9-19,21-35H,7-8,20,36-37,55H2,1-6H3
InChIKeyGKQBQRLEYPIKCU-UHFFFAOYSA-N
XLogP11.85
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.16
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 89496673
ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 89496367
1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol
CID 160928659
ethyl 5-[[4-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 89496528
2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
CID 54428676
5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70052454
ethyl 2-propyl-5-(1-sulfanylethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 86688798
ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 89496270
[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 67885369
methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 15222093
2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19106917
2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
CID 19002213

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate (CID 150306139) is tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate is CCCc1nc(CSc2ccc(N)c(N(C)C(=O)OC(C)(C)C)c2)c(CC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate?
The InChIKey is GKQBQRLEYPIKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N8O2S/c1-7-20-50-56-47(37-65-43-33-34-46(55)49(35-43)60(6)52(63)64-53(3,4)5)48(8-2)61(50)36-38-29-31-39(32-30-38)44-27-18-19-28-45(44)51-57-58-59-62(51)54(40-21-12-9-13-22-40,41-23-14-10-15-24-41)42-25-16-11-17-26-42/h9-19,21-35H,7-8,20,36-37,55H2,1-6H3.
What are the key properties of tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate?
tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate has a molecular weight of 881.16 g/mol, XLogP of 11.85, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-5-[[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 150306139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).