3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide

C33H44N6O5 — CID 66847148

IUPAC3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC(C)CN(C(=O)NC(C)(C)C)C(C(N)=O)C(NC(=O)c1ccc2ccccc2n1)(C(N)=O)C(CCO)Cc1ccccc1
InChIInChI=1S/C33H44N6O5/c1-21(2)20-39(31(44)38-32(3,4)5)27(28(34)41)33(30(35)43,24(17-18-40)19-22-11-7-6-8-12-22)37-29(42)26-16-15-23-13-9-10-14-25(23)36-26/h6-16,21,24,27,40H,17-20H2,1-5H3,(H2,34,41)(H2,35,43)(H,37,42)(H,38,44)
InChIKeyAOKCRCHTWAIMEB-UHFFFAOYSA-N
MW604.75 g/mol
LogP2.75
Rot. Bonds13

About 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide

3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 66847148) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound Name3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID66847148
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC Name3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC(C)CN(C(=O)NC(C)(C)C)C(C(N)=O)C(NC(=O)c1ccc2ccccc2n1)(C(N)=O)C(CCO)Cc1ccccc1
InChIInChI=1S/C33H44N6O5/c1-21(2)20-39(31(44)38-32(3,4)5)27(28(34)41)33(30(35)43,24(17-18-40)19-22-11-7-6-8-12-22)37-29(42)26-16-15-23-13-9-10-14-25(23)36-26/h6-16,21,24,27,40H,17-20H2,1-5H3,(H2,34,41)(H2,35,43)(H,37,42)(H,38,44)
InChIKeyAOKCRCHTWAIMEB-UHFFFAOYSA-N
XLogP2.75
TPSA180.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide with MolForge

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Related Compounds

2-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 155742614
2-hydroxy-3-(naphthalen-2-ylmethylamino)-3-(1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide
CID 67677544
N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 19592270
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67717504
[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate
CID 142644185
(2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide
CID 90767915
N-phenylmethoxyquinoline-2-carboxamide
CID 9227229
(2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 503065
[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
CID 91564625
N-(3-amino-2,2-dimethylpropyl)quinoline-2-carboxamide
CID 115365626
N-[3-(hydroxymethyl)pentan-3-yl]quinoline-2-carboxamide
CID 62517417

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide (CID 66847148) is 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide is CC(C)CN(C(=O)NC(C)(C)C)C(C(N)=O)C(NC(=O)c1ccc2ccccc2n1)(C(N)=O)C(CCO)Cc1ccccc1.
What is the InChIKey of 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is AOKCRCHTWAIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-21(2)20-39(31(44)38-32(3,4)5)27(28(34)41)33(30(35)43,24(17-18-40)19-22-11-7-6-8-12-22)37-29(42)26-16-15-23-13-9-10-14-25(23)36-26/h6-16,21,24,27,40H,17-20H2,1-5H3,(H2,34,41)(H2,35,43)(H,37,42)(H,38,44).
What are the key properties of 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide?
3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 604.75 g/mol, XLogP of 2.75, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 66847148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).