(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C29H42N2O4 — CID 100514313

IUPAC(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)cc1OCC
InChIInChI=1S/C29H42N2O4/c1-6-25(29(33)30-21-22(4)5)31(19-18-23-12-10-9-11-13-23)28(32)17-15-24-14-16-26(34-7-2)27(20-24)35-8-3/h9-14,16,20,22,25H,6-8,15,17-19,21H2,1-5H3,(H,30,33)/t25-/m1/s1
InChIKeyKAPQRKUMTVQHCF-RUZDIDTESA-N
MW482.67 g/mol
LogP5.04
Rot. Bonds15

About (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100514313) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100514313
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)cc1OCC
InChIInChI=1S/C29H42N2O4/c1-6-25(29(33)30-21-22(4)5)31(19-18-23-12-10-9-11-13-23)28(32)17-15-24-14-16-26(34-7-2)27(20-24)35-8-3/h9-14,16,20,22,25H,6-8,15,17-19,21H2,1-5H3,(H,30,33)/t25-/m1/s1
InChIKeyKAPQRKUMTVQHCF-RUZDIDTESA-N
XLogP5.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 132704439
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 100509553
2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132672105
2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132667950
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514999
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-methylbutanamide
CID 132664131
N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide
CID 132718142
(2R)-2-[3-(2-chlorophenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514701

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100514313) is (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)cc1OCC.
What is the InChIKey of (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is KAPQRKUMTVQHCF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H42N2O4/c1-6-25(29(33)30-21-22(4)5)31(19-18-23-12-10-9-11-13-23)28(32)17-15-24-14-16-26(34-7-2)27(20-24)35-8-3/h9-14,16,20,22,25H,6-8,15,17-19,21H2,1-5H3,(H,30,33)/t25-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 482.67 g/mol, XLogP of 5.04, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100514313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).