(2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide

C27H40N6O4S — CID 22856191

IUPAC(2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide
SMILESCCNC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(CCCc1cnc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2
InChIInChI=1S/C27H40N6O4S/c1-4-29-26(34)23-14-18(2)11-12-33(23)27(35)22(9-6-8-21-16-28-17-31-21)32-38(36,37)24-10-5-7-20-13-19(3)15-30-25(20)24/h5,7,10,16-19,22-23,30,32H,4,6,8-9,11-15H2,1-3H3,(H,28,31)(H,29,34)/t18-,19?,22?,23-/m1/s1
InChIKeyZOWPXOMOBKQNGO-KWVUWGHQSA-N
MW544.72 g/mol
LogP2.45
Rot. Bonds10

About (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide

(2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide (PubChem CID 22856191) has the molecular formula C27H40N6O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide
PubChem CID22856191
Molecular FormulaC27H40N6O4S
Molecular Weight544.72 g/mol
Exact Mass544.28
IUPAC Name(2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide
SMILESCCNC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(CCCc1cnc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2
InChIInChI=1S/C27H40N6O4S/c1-4-29-26(34)23-14-18(2)11-12-33(23)27(35)22(9-6-8-21-16-28-17-31-21)32-38(36,37)24-10-5-7-20-13-19(3)15-30-25(20)24/h5,7,10,16-19,22-23,30,32H,4,6,8-9,11-15H2,1-3H3,(H,28,31)(H,29,34)/t18-,19?,22?,23-/m1/s1
InChIKeyZOWPXOMOBKQNGO-KWVUWGHQSA-N
XLogP2.45
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide with MolForge

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Related Compounds

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CID 177373732
ethyl 4-methyl-1-[5-(5-methyl-1H-imidazol-4-yl)-2-[[3-phenyl-2-(propanoylamino)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
CID 49822970
[(3S)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2-benzothiazin-3-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 97197802
N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide
CID 15860157
N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide
CID 23448149
(S)-N-[2-[[[4-(5-Amino-2-pyrazinyl)-1-[[4-(difluoromethylene)piperid-1-yl]carbonyl]butyl]amino]sulphonyl]-6-cyclopentylphenyl]propanamide hydrochloride
CID 69820511
(S)-N-[2-[[[4-(5-amino-2-pyrazinyl)-1-[[4-(difluoromethylene)piperid-1-yl]carbonyl]butyl]amino]sulphonyl]-6-cyclopentylphenyl]propanamide
CID 69820512
N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide;hydrochloride
CID 142643224
(2R,4R)-4-(1H-imidazol-5-ylmethylamino)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 44180688
7-fluoro-2-oxo-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 56442368
7-fluoro-6-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 120894724

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide (CID 22856191) is (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide is CCNC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(CCCc1cnc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2.
What is the InChIKey of (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide?
The InChIKey is ZOWPXOMOBKQNGO-KWVUWGHQSA-N. The full InChI is InChI=1S/C27H40N6O4S/c1-4-29-26(34)23-14-18(2)11-12-33(23)27(35)22(9-6-8-21-16-28-17-31-21)32-38(36,37)24-10-5-7-20-13-19(3)15-30-25(20)24/h5,7,10,16-19,22-23,30,32H,4,6,8-9,11-15H2,1-3H3,(H,28,31)(H,29,34)/t18-,19?,22?,23-/m1/s1.
What are the key properties of (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide?
(2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide has a molecular weight of 544.72 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-ethyl-1-[5-(1H-imidazol-5-yl)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxamide is sourced from PubChem (CID 22856191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).