(2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide

C46H54N6O4S — CID 67612671

IUPAC(2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide
SMILESCCNC(=O)[C@H]1CC(C)CCN1CC(CCC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NS(=O)(=O)c1cccc2c1NCC(C)C2
InChIInChI=1S/C46H54N6O4S/c1-4-47-45(54)41-28-33(2)25-26-51(41)30-39(50-57(55,56)43-22-14-15-35-27-34(3)29-48-44(35)43)23-24-42(53)40-31-52(32-49-40)46(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-22,31-34,39,41,48,50H,4,23-30H2,1-3H3,(H,47,54)/t33?,34?,39?,41-/m1/s1
InChIKeyKMUJOAIGNLZGAA-HNVRNTBZSA-N
MW787.04 g/mol
LogP6.87
Rot. Bonds15

About (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide

(2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide (PubChem CID 67612671) has the molecular formula C46H54N6O4S and a molecular weight of 787.04 g/mol. Its IUPAC name is (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide
PubChem CID67612671
Molecular FormulaC46H54N6O4S
Molecular Weight787.04 g/mol
Exact Mass786.39
IUPAC Name(2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide
SMILESCCNC(=O)[C@H]1CC(C)CCN1CC(CCC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NS(=O)(=O)c1cccc2c1NCC(C)C2
InChIInChI=1S/C46H54N6O4S/c1-4-47-45(54)41-28-33(2)25-26-51(41)30-39(50-57(55,56)43-22-14-15-35-27-34(3)29-48-44(35)43)23-24-42(53)40-31-52(32-49-40)46(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-22,31-34,39,41,48,50H,4,23-30H2,1-3H3,(H,47,54)/t33?,34?,39?,41-/m1/s1
InChIKeyKMUJOAIGNLZGAA-HNVRNTBZSA-N
XLogP6.87
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.04
LogP ≤ 56.87
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 (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide (CID 67612671) is (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide is CCNC(=O)[C@H]1CC(C)CCN1CC(CCC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NS(=O)(=O)c1cccc2c1NCC(C)C2.
What is the InChIKey of (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide?
The InChIKey is KMUJOAIGNLZGAA-HNVRNTBZSA-N. The full InChI is InChI=1S/C46H54N6O4S/c1-4-47-45(54)41-28-33(2)25-26-51(41)30-39(50-57(55,56)43-22-14-15-35-27-34(3)29-48-44(35)43)23-24-42(53)40-31-52(32-49-40)46(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-22,31-34,39,41,48,50H,4,23-30H2,1-3H3,(H,47,54)/t33?,34?,39?,41-/m1/s1.
What are the key properties of (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide?
(2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide has a molecular weight of 787.04 g/mol, XLogP of 6.87, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-4-methyl-1-[2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-(1-tritylimidazol-4-yl)pentyl]piperidine-2-carboxamide is sourced from PubChem (CID 67612671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).