2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide

C37H37N9O2 — CID 67420136

IUPAC2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
SMILESCNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CN(Cc1ccccc1)Cc1nn[nH]n1
InChIInChI=1S/C37H37N9O2/c1-38-36(48)33(40-35(47)26-45(25-34-41-43-44-42-34)23-28-14-6-2-7-15-28)22-32-24-46(27-39-32)37(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,27,33H,22-23,25-26H2,1H3,(H,38,48)(H,40,47)(H,41,42,43,44)
InChIKeyQXFZLZIDVRKDBW-UHFFFAOYSA-N
MW639.76 g/mol
LogP3.71
Rot. Bonds14

About 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide

2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide (PubChem CID 67420136) has the molecular formula C37H37N9O2 and a molecular weight of 639.76 g/mol. Its IUPAC name is 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
PubChem CID67420136
Molecular FormulaC37H37N9O2
Molecular Weight639.76 g/mol
Exact Mass639.31
IUPAC Name2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
SMILESCNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CN(Cc1ccccc1)Cc1nn[nH]n1
InChIInChI=1S/C37H37N9O2/c1-38-36(48)33(40-35(47)26-45(25-34-41-43-44-42-34)23-28-14-6-2-7-15-28)22-32-24-46(27-39-32)37(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,27,33H,22-23,25-26H2,1H3,(H,38,48)(H,40,47)(H,41,42,43,44)
InChIKeyQXFZLZIDVRKDBW-UHFFFAOYSA-N
XLogP3.71
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.76
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The IUPAC name of 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide (CID 67420136) is 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide.
What is the SMILES notation for 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The canonical SMILES for 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide is CNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CN(Cc1ccccc1)Cc1nn[nH]n1.
What is the InChIKey of 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The InChIKey is QXFZLZIDVRKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O2/c1-38-36(48)33(40-35(47)26-45(25-34-41-43-44-42-34)23-28-14-6-2-7-15-28)22-32-24-46(27-39-32)37(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,27,33H,22-23,25-26H2,1H3,(H,38,48)(H,40,47)(H,41,42,43,44).
What are the key properties of 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide has a molecular weight of 639.76 g/mol, XLogP of 3.71, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide is sourced from PubChem (CID 67420136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).