(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;hydrochloride

C27H41ClN6O4S — CID 22856190

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;hydrochloride
SMILESCCNC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(CCCc1cnc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2.Cl
InChIInChI=1S/C27H40N6O4S.ClH/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);1H/t18-,19?,22?,23-;/m1./s1
InChIKeyJXJIQBPOUXMXSU-SQHPFSQTSA-N
MW581.18 g/mol
LogP2.87
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;hydrochloride

(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;hydrochloride (PubChem CID 22856190) has the molecular formula C27H41ClN6O4S and a molecular weight of 581.18 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;hydrochloride.

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;hydrochloride
PubChem CID22856190
Molecular FormulaC27H41ClN6O4S
Molecular Weight581.18 g/mol
Exact Mass580.26
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;hydrochloride
SMILESCCNC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(CCCc1cnc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2.Cl
InChIInChI=1S/C27H40N6O4S.ClH/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);1H/t18-,19?,22?,23-;/m1./s1
InChIKeyJXJIQBPOUXMXSU-SQHPFSQTSA-N
XLogP2.87
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.18
LogP ≤ 52.87
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 22856190) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CCNC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(CCCc1cnc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2.Cl.
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;hydrochloride?
The InChIKey is JXJIQBPOUXMXSU-SQHPFSQTSA-N. The full InChI is InChI=1S/C27H40N6O4S.ClH/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);1H/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;hydrochloride?
(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;hydrochloride has a molecular weight of 581.18 g/mol, XLogP of 2.87, 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;hydrochloride is sourced from PubChem (CID 22856190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).