3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide

C41H42N4O3 — CID 134349199

IUPAC3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
SMILESO=CN(Cc1ccccc1)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C41H42N4O3/c46-31-44(28-33-18-8-2-9-19-33)38(39(47)40(48)42-27-32-16-6-1-7-17-32)26-37-29-45(30-43-37)41(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36/h2-5,8-15,18-25,29-32,38H,1,6-7,16-17,26-28H2,(H,42,48)
InChIKeyZTWZUDCSMAPYSC-UHFFFAOYSA-N
MW638.81 g/mol
LogP6.56
Rot. Bonds14

About 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide

3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide (PubChem CID 134349199) has the molecular formula C41H42N4O3 and a molecular weight of 638.81 g/mol. Its IUPAC name is 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide.

Molecular Properties

Compound Name3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
PubChem CID134349199
Molecular FormulaC41H42N4O3
Molecular Weight638.81 g/mol
Exact Mass638.33
IUPAC Name3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
SMILESO=CN(Cc1ccccc1)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C41H42N4O3/c46-31-44(28-33-18-8-2-9-19-33)38(39(47)40(48)42-27-32-16-6-1-7-17-32)26-37-29-45(30-43-37)41(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36/h2-5,8-15,18-25,29-32,38H,1,6-7,16-17,26-28H2,(H,42,48)
InChIKeyZTWZUDCSMAPYSC-UHFFFAOYSA-N
XLogP6.56
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 134349602
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
CID 50942333
9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 50941954
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
CID 19593147
4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
CID 22875205
1,1-dibenzyl-3-(cyclohexylmethyl)urea
CID 108902903
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
1-benzyl-3-(cyclopentylmethyl)-1-ethylurea
CID 108902577
1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 157173182
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide?
The IUPAC name of 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide (CID 134349199) is 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide.
What is the SMILES notation for 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide?
The canonical SMILES for 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide is O=CN(Cc1ccccc1)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)C(=O)NCC1CCCCC1.
What is the InChIKey of 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide?
The InChIKey is ZTWZUDCSMAPYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O3/c46-31-44(28-33-18-8-2-9-19-33)38(39(47)40(48)42-27-32-16-6-1-7-17-32)26-37-29-45(30-43-37)41(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36/h2-5,8-15,18-25,29-32,38H,1,6-7,16-17,26-28H2,(H,42,48).
What are the key properties of 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide?
3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide has a molecular weight of 638.81 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide is sourced from PubChem (CID 134349199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).