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

C32H39N3O3 — CID 173156519

IUPAC1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C32H39N3O3/c1-4-19-35(20-5-2)32(38)27-16-12-15-26(23-27)31(37)34-29(22-25-13-8-6-9-14-25)21-24(3)30(36)33-28-17-10-7-11-18-28/h6-18,23-24,29H,4-5,19-22H2,1-3H3,(H,33,36)(H,34,37)/t24?,29-/m1/s1
InChIKeyFWZSROQGZFIFBQ-HOINCLMKSA-N
MW513.68 g/mol
LogP5.95
Rot. Bonds13

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

1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 173156519) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID173156519
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C32H39N3O3/c1-4-19-35(20-5-2)32(38)27-16-12-15-26(23-27)31(37)34-29(22-25-13-8-6-9-14-25)21-24(3)30(36)33-28-17-10-7-11-18-28/h6-18,23-24,29H,4-5,19-22H2,1-3H3,(H,33,36)(H,34,37)/t24?,29-/m1/s1
InChIKeyFWZSROQGZFIFBQ-HOINCLMKSA-N
XLogP5.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide
CID 173156754
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
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
(2R)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119369801
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612

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-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 173156519) is 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-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-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)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-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is FWZSROQGZFIFBQ-HOINCLMKSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-4-19-35(20-5-2)32(38)27-16-12-15-26(23-27)31(37)34-29(22-25-13-8-6-9-14-25)21-24(3)30(36)33-28-17-10-7-11-18-28/h6-18,23-24,29H,4-5,19-22H2,1-3H3,(H,33,36)(H,34,37)/t24?,29-/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-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 513.68 g/mol, XLogP of 5.95, 13 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-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 173156519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).