2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide

C47H51N5O3S — CID 57144500

IUPAC2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide
SMILESCCC1CCN(C(=O)[C@H](CCCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)NS(=O)(=O)c2cccc(-c3ccccc3)c2N)CC1
InChIInChI=1S/C47H51N5O3S/c1-3-36-30-32-51(33-31-36)46(53)43(50-56(54,55)44-29-16-26-41(45(44)48)37-18-8-4-9-19-37)28-17-27-42-35(2)52(34-49-42)47(38-20-10-5-11-21-38,39-22-12-6-13-23-39)40-24-14-7-15-25-40/h4-16,18-26,29,34,36,43,50H,3,17,27-28,30-33,48H2,1-2H3/t43-/m0/s1
InChIKeyXHRNNVLWTUEBPK-QLKFWGTOSA-N
MW766.02 g/mol
LogP8.60
Rot. Bonds14

About 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide

2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide (PubChem CID 57144500) has the molecular formula C47H51N5O3S and a molecular weight of 766.02 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide
PubChem CID57144500
Molecular FormulaC47H51N5O3S
Molecular Weight766.02 g/mol
Exact Mass765.37
IUPAC Name2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide
SMILESCCC1CCN(C(=O)[C@H](CCCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)NS(=O)(=O)c2cccc(-c3ccccc3)c2N)CC1
InChIInChI=1S/C47H51N5O3S/c1-3-36-30-32-51(33-31-36)46(53)43(50-56(54,55)44-29-16-26-41(45(44)48)37-18-8-4-9-19-37)28-17-27-42-35(2)52(34-49-42)47(38-20-10-5-11-21-38,39-22-12-6-13-23-39)40-24-14-7-15-25-40/h4-16,18-26,29,34,36,43,50H,3,17,27-28,30-33,48H2,1-2H3/t43-/m0/s1
InChIKeyXHRNNVLWTUEBPK-QLKFWGTOSA-N
XLogP8.60
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.02
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide (CID 57144500) is 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide is CCC1CCN(C(=O)[C@H](CCCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)NS(=O)(=O)c2cccc(-c3ccccc3)c2N)CC1.
What is the InChIKey of 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide?
The InChIKey is XHRNNVLWTUEBPK-QLKFWGTOSA-N. The full InChI is InChI=1S/C47H51N5O3S/c1-3-36-30-32-51(33-31-36)46(53)43(50-56(54,55)44-29-16-26-41(45(44)48)37-18-8-4-9-19-37)28-17-27-42-35(2)52(34-49-42)47(38-20-10-5-11-21-38,39-22-12-6-13-23-39)40-24-14-7-15-25-40/h4-16,18-26,29,34,36,43,50H,3,17,27-28,30-33,48H2,1-2H3/t43-/m0/s1.
What are the key properties of 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide?
2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide has a molecular weight of 766.02 g/mol, XLogP of 8.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]-3-phenylbenzenesulfonamide is sourced from PubChem (CID 57144500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).