1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide

C36H47N3O3 — CID 173156754

IUPAC1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide
SMILESCCCCCN(CCCCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C36H47N3O3/c1-4-6-14-23-39(24-15-7-5-2)36(42)31-20-16-19-30(27-31)35(41)38-33(26-29-17-10-8-11-18-29)25-28(3)34(40)37-32-21-12-9-13-22-32/h8-13,16-22,27-28,33H,4-7,14-15,23-26H2,1-3H3,(H,37,40)(H,38,41)/t28?,33-/m1/s1
InChIKeyFRQYPQNTTKUNLM-ZBAKNJOASA-N
MW569.79 g/mol
LogP7.52
Rot. Bonds17

About 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide

1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide (PubChem CID 173156754) has the molecular formula C36H47N3O3 and a molecular weight of 569.79 g/mol. Its IUPAC name is 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide
PubChem CID173156754
Molecular FormulaC36H47N3O3
Molecular Weight569.79 g/mol
Exact Mass569.36
IUPAC Name1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide
SMILESCCCCCN(CCCCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C36H47N3O3/c1-4-6-14-23-39(24-15-7-5-2)36(42)31-20-16-19-30(27-31)35(41)38-33(26-29-17-10-8-11-18-29)25-28(3)34(40)37-32-21-12-9-13-22-32/h8-13,16-22,27-28,33H,4-7,14-15,23-26H2,1-3H3,(H,37,40)(H,38,41)/t28?,33-/m1/s1
InChIKeyFRQYPQNTTKUNLM-ZBAKNJOASA-N
XLogP7.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519
1-N-[(2R,4S)-4-methyl-5-(4-methylanilino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156714
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156515
(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
CID 91575328
[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
CID 67321927
4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
CID 69288506
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714945
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
3-benzamido-N,N-dibutylbenzamide
CID 4270775
[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium
CID 142262746
1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21062157

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide (CID 173156754) is 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide is CCCCCN(CCCCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide?
The InChIKey is FRQYPQNTTKUNLM-ZBAKNJOASA-N. The full InChI is InChI=1S/C36H47N3O3/c1-4-6-14-23-39(24-15-7-5-2)36(42)31-20-16-19-30(27-31)35(41)38-33(26-29-17-10-8-11-18-29)25-28(3)34(40)37-32-21-12-9-13-22-32/h8-13,16-22,27-28,33H,4-7,14-15,23-26H2,1-3H3,(H,37,40)(H,38,41)/t28?,33-/m1/s1.
What are the key properties of 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide?
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide has a molecular weight of 569.79 g/mol, XLogP of 7.52, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 173156754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).