(2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C20H30N4O3 — CID 100893412

IUPAC(2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCCNC(=O)NC(=O)CN1c2ccccc2[C@H](C(=O)N[C@@H](C)CC)C[C@H]1C
InChIInChI=1S/C20H30N4O3/c1-5-13(3)22-19(26)16-11-14(4)24(17-10-8-7-9-15(16)17)12-18(25)23-20(27)21-6-2/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,22,26)(H2,21,23,25,27)/t13-,14+,16+/m0/s1
InChIKeyOXILJYXFYPARSK-SQWLQELKSA-N
MW374.49 g/mol
LogP2.13
Rot. Bonds6

About (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 100893412) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID100893412
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCCNC(=O)NC(=O)CN1c2ccccc2[C@H](C(=O)N[C@@H](C)CC)C[C@H]1C
InChIInChI=1S/C20H30N4O3/c1-5-13(3)22-19(26)16-11-14(4)24(17-10-8-7-9-15(16)17)12-18(25)23-20(27)21-6-2/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,22,26)(H2,21,23,25,27)/t13-,14+,16+/m0/s1
InChIKeyOXILJYXFYPARSK-SQWLQELKSA-N
XLogP2.13
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 100893412) is (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is CCNC(=O)NC(=O)CN1c2ccccc2[C@H](C(=O)N[C@@H](C)CC)C[C@H]1C.
What is the InChIKey of (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is OXILJYXFYPARSK-SQWLQELKSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-5-13(3)22-19(26)16-11-14(4)24(17-10-8-7-9-15(16)17)12-18(25)23-20(27)21-6-2/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,22,26)(H2,21,23,25,27)/t13-,14+,16+/m0/s1.
What are the key properties of (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 100893412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).