2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid

C24H36N4O3 — CID 170439603

IUPAC2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC(=O)N2CCN(C3CCCCC3)c3ccccc32)CCN1C(=O)O
InChIInChI=1S/C24H36N4O3/c1-24(2,3)21-18(13-14-28(21)23(30)31)25-22(29)27-16-15-26(17-9-5-4-6-10-17)19-11-7-8-12-20(19)27/h7-8,11-12,17-18,21H,4-6,9-10,13-16H2,1-3H3,(H,25,29)(H,30,31)
InChIKeyMZLRHGJCUHYEJH-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.52
Rot. Bonds2

About 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 170439603) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID170439603
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC(=O)N2CCN(C3CCCCC3)c3ccccc32)CCN1C(=O)O
InChIInChI=1S/C24H36N4O3/c1-24(2,3)21-18(13-14-28(21)23(30)31)25-22(29)27-16-15-26(17-9-5-4-6-10-17)19-11-7-8-12-20(19)27/h7-8,11-12,17-18,21H,4-6,9-10,13-16H2,1-3H3,(H,25,29)(H,30,31)
InChIKeyMZLRHGJCUHYEJH-UHFFFAOYSA-N
XLogP4.52
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 170439553
(4-cyclohexyl-2,3-dihydroquinoxalin-1-yl)-pyrrolidin-1-ylmethanone
CID 170439418
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 68515222
(3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 67533507
methyl 1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropane-1-carboxylate
CID 118093547
1-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-3-phenoxypropan-1-one
CID 110715196
1-[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)piperidin-1-yl]ethanone
CID 110742540
N-cycloheptyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69221349
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dihydroindole-1-carboxamide
CID 14809231
2-(1-cyclopentyl-2,3-dihydroindol-4-yl)-2-methylpropanoic acid
CID 115115342

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid (CID 170439603) is 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(NC(=O)N2CCN(C3CCCCC3)c3ccccc32)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is MZLRHGJCUHYEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-24(2,3)21-18(13-14-28(21)23(30)31)25-22(29)27-16-15-26(17-9-5-4-6-10-17)19-11-7-8-12-20(19)27/h7-8,11-12,17-18,21H,4-6,9-10,13-16H2,1-3H3,(H,25,29)(H,30,31).
What are the key properties of 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 428.58 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[(4-cyclohexyl-2,3-dihydroquinoxaline-1-carbonyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170439603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).