2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide

C28H32N4O3 — CID 139743670

IUPAC2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C28H32N4O3/c1-20(2)30-27(34)23-16-10-11-17-25(23)32(19-26(33)31(3)22-14-8-5-9-15-22)28(35)24(29)18-21-12-6-4-7-13-21/h4-17,20,24H,18-19,29H2,1-3H3,(H,30,34)
InChIKeyFPFYSCIZCVVJLN-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.39
Rot. Bonds9

About 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide

2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide (PubChem CID 139743670) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
PubChem CID139743670
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C28H32N4O3/c1-20(2)30-27(34)23-16-10-11-17-25(23)32(19-26(33)31(3)22-14-8-5-9-15-22)28(35)24(29)18-21-12-6-4-7-13-21/h4-17,20,24H,18-19,29H2,1-3H3,(H,30,34)
InChIKeyFPFYSCIZCVVJLN-UHFFFAOYSA-N
XLogP3.39
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpropanamide;hydrochloride
CID 119272094
(2S)-2-amino-N-(4-ethoxyphenyl)-N-methyl-3-phenylpropanamide
CID 75513593
2-amino-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpropanamide
CID 60937764
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
CID 175796372
2-[benzenesulfonyl(benzyl)amino]-N-propan-2-ylbenzamide
CID 1203953
(2S)-2-amino-N-ethyl-N-(2-methylphenyl)-3-phenylpropanamide
CID 61148945
[2-(N-methylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4148550
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide (CID 139743670) is 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is FPFYSCIZCVVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-20(2)30-27(34)23-16-10-11-17-25(23)32(19-26(33)31(3)22-14-8-5-9-15-22)28(35)24(29)18-21-12-6-4-7-13-21/h4-17,20,24H,18-19,29H2,1-3H3,(H,30,34).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 472.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 139743670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).