2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C35H40N6O5 — CID 67717504

IUPAC2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCN(C)C(=O)N(CCc1ccccc1)CC(O)C(Cc1ccccc1)C(CC(N)=O)(NC(=O)c1ccc2ccccc2n1)C(N)=O
InChIInChI=1S/C35H40N6O5/c1-40(2)34(46)41(20-19-24-11-5-3-6-12-24)23-30(42)27(21-25-13-7-4-8-14-25)35(33(37)45,22-31(36)43)39-32(44)29-18-17-26-15-9-10-16-28(26)38-29/h3-18,27,30,42H,19-23H2,1-2H3,(H2,36,43)(H2,37,45)(H,39,44)
InChIKeyYQFNLDPBWWMVEB-UHFFFAOYSA-N
MW624.74 g/mol
LogP2.51
Rot. Bonds14

About 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 67717504) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound Name2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID67717504
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC Name2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCN(C)C(=O)N(CCc1ccccc1)CC(O)C(Cc1ccccc1)C(CC(N)=O)(NC(=O)c1ccc2ccccc2n1)C(N)=O
InChIInChI=1S/C35H40N6O5/c1-40(2)34(46)41(20-19-24-11-5-3-6-12-24)23-30(42)27(21-25-13-7-4-8-14-25)35(33(37)45,22-31(36)43)39-32(44)29-18-17-26-15-9-10-16-28(26)38-29/h3-18,27,30,42H,19-23H2,1-2H3,(H2,36,43)(H2,37,45)(H,39,44)
InChIKeyYQFNLDPBWWMVEB-UHFFFAOYSA-N
XLogP2.51
TPSA171.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 67717504) is 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is CN(C)C(=O)N(CCc1ccccc1)CC(O)C(Cc1ccccc1)C(CC(N)=O)(NC(=O)c1ccc2ccccc2n1)C(N)=O.
What is the InChIKey of 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is YQFNLDPBWWMVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5/c1-40(2)34(46)41(20-19-24-11-5-3-6-12-24)23-30(42)27(21-25-13-7-4-8-14-25)35(33(37)45,22-31(36)43)39-32(44)29-18-17-26-15-9-10-16-28(26)38-29/h3-18,27,30,42H,19-23H2,1-2H3,(H2,36,43)(H2,37,45)(H,39,44).
What are the key properties of 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 624.74 g/mol, XLogP of 2.51, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dimethylcarbamoyl(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 67717504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).