2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide

C35H36N4O2S2 — CID 139669804

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide
SMILESCNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C35H36N4O2S2/c1-34(2,42-24-31-37-28-21-13-14-22-29(28)38-31)33(41)39-30(32(40)36-3)23-43-35(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-22,30H,23-24H2,1-3H3,(H,36,40)(H,37,38)(H,39,41)/t30-/m0/s1
InChIKeyVRVRIGVGAZBSLV-PMERELPUSA-N
MW608.83 g/mol
LogP6.53
Rot. Bonds12

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide

2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide (PubChem CID 139669804) has the molecular formula C35H36N4O2S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide
PubChem CID139669804
Molecular FormulaC35H36N4O2S2
Molecular Weight608.83 g/mol
Exact Mass608.23
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide
SMILESCNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C35H36N4O2S2/c1-34(2,42-24-31-37-28-21-13-14-22-29(28)38-31)33(41)39-30(32(40)36-3)23-43-35(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-22,30H,23-24H2,1-3H3,(H,36,40)(H,37,38)(H,39,41)/t30-/m0/s1
InChIKeyVRVRIGVGAZBSLV-PMERELPUSA-N
XLogP6.53
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride
CID 139669832
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate
CID 139669851
[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708247
2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide
CID 171410662
4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 12789249
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 139669791
S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
CID 45109754
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide (CID 139669804) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide is CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide?
The InChIKey is VRVRIGVGAZBSLV-PMERELPUSA-N. The full InChI is InChI=1S/C35H36N4O2S2/c1-34(2,42-24-31-37-28-21-13-14-22-29(28)38-31)33(41)39-30(32(40)36-3)23-43-35(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-22,30H,23-24H2,1-3H3,(H,36,40)(H,37,38)(H,39,41)/t30-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide has a molecular weight of 608.83 g/mol, XLogP of 6.53, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide is sourced from PubChem (CID 139669804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).