(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one

C36H44N4O — CID 11038912

IUPAC(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one
SMILESCCc1c(CCC[C@H](N)C(=O)N2CCC(CC)CC2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44N4O/c1-3-28-23-25-39(26-24-28)35(41)32(37)21-14-22-33-34(4-2)40(27-38-33)36(29-15-8-5-9-16-29,30-17-10-6-11-18-30)31-19-12-7-13-20-31/h5-13,15-20,27-28,32H,3-4,14,21-26,37H2,1-2H3/t32-/m0/s1
InChIKeyAWAXCUKWLHUNQN-YTTGMZPUSA-N
MW548.78 g/mol
LogP6.58
Rot. Bonds11

About (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one

(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one (PubChem CID 11038912) has the molecular formula C36H44N4O and a molecular weight of 548.78 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one
PubChem CID11038912
Molecular FormulaC36H44N4O
Molecular Weight548.78 g/mol
Exact Mass548.35
IUPAC Name(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one
SMILESCCc1c(CCC[C@H](N)C(=O)N2CCC(CC)CC2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44N4O/c1-3-28-23-25-39(26-24-28)35(41)32(37)21-14-22-33-34(4-2)40(27-38-33)36(29-15-8-5-9-16-29,30-17-10-6-11-18-30)31-19-12-7-13-20-31/h5-13,15-20,27-28,32H,3-4,14,21-26,37H2,1-2H3/t32-/m0/s1
InChIKeyAWAXCUKWLHUNQN-YTTGMZPUSA-N
XLogP6.58
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.78
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
CID 57143379
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene
CID 159824883
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
CID 78992748
2-amino-1-[4-(phenoxymethyl)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119304911
(2S)-2-amino-1-(4-propylpiperidin-1-yl)hexan-1-one
CID 113304805
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
4-amino-5-(4-ethylazepan-1-yl)-5-oxopentanoic acid
CID 64890724
2-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]acetic acid
CID 107145977
2-chloro-1-(4-ethylpiperidin-1-yl)-2-phenylethanone
CID 54876088
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
2-amino-1-(4-phenylazepan-1-yl)pentan-1-one
CID 119316138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one (CID 11038912) is (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one is CCc1c(CCC[C@H](N)C(=O)N2CCC(CC)CC2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one?
The InChIKey is AWAXCUKWLHUNQN-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H44N4O/c1-3-28-23-25-39(26-24-28)35(41)32(37)21-14-22-33-34(4-2)40(27-38-33)36(29-15-8-5-9-16-29,30-17-10-6-11-18-30)31-19-12-7-13-20-31/h5-13,15-20,27-28,32H,3-4,14,21-26,37H2,1-2H3/t32-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one?
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one has a molecular weight of 548.78 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one is sourced from PubChem (CID 11038912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).