2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide

C35H35N5O2 — CID 67422629

IUPAC2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
SMILESCNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CNCc1ccccc1
InChIInChI=1S/C35H35N5O2/c1-36-34(42)32(39-33(41)24-37-23-27-14-6-2-7-15-27)22-31-25-40(26-38-31)35(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,25-26,32,37H,22-24H2,1H3,(H,36,42)(H,39,41)
InChIKeyNQRGYNXRQFEVSY-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.29
Rot. Bonds12

About 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide

2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide (PubChem CID 67422629) has the molecular formula C35H35N5O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
PubChem CID67422629
Molecular FormulaC35H35N5O2
Molecular Weight557.70 g/mol
Exact Mass557.28
IUPAC Name2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
SMILESCNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CNCc1ccccc1
InChIInChI=1S/C35H35N5O2/c1-36-34(42)32(39-33(41)24-37-23-27-14-6-2-7-15-27)22-31-25-40(26-38-31)35(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,25-26,32,37H,22-24H2,1H3,(H,36,42)(H,39,41)
InChIKeyNQRGYNXRQFEVSY-UHFFFAOYSA-N
XLogP4.29
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.29
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-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67420136
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
[1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamic acid
CID 154197289
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175951635
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate
CID 132534796
(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid
CID 139912764

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The IUPAC name of 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide (CID 67422629) is 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide.
What is the SMILES notation for 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The canonical SMILES for 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide is CNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CNCc1ccccc1.
What is the InChIKey of 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The InChIKey is NQRGYNXRQFEVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2/c1-36-34(42)32(39-33(41)24-37-23-27-14-6-2-7-15-27)22-31-25-40(26-38-31)35(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,25-26,32,37H,22-24H2,1H3,(H,36,42)(H,39,41).
What are the key properties of 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide has a molecular weight of 557.70 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide is sourced from PubChem (CID 67422629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).