2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid

C31H42N4O4 — CID 75583337

IUPAC2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N(C)C)C(C(C)C)n1ccc2ccccc21)C(=O)O
InChIInChI=1S/C31H42N4O4/c1-7-21(4)26(31(38)39)32-30(37)27(28(20(2)3)35-18-17-23-15-11-12-16-24(23)35)33-29(36)25(34(5)6)19-22-13-9-8-10-14-22/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,36)(H,38,39)
InChIKeyDPHRDZLCFBXNED-UHFFFAOYSA-N
MW534.70 g/mol
LogP4.11
Rot. Bonds13

About 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 75583337) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID75583337
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Name2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N(C)C)C(C(C)C)n1ccc2ccccc21)C(=O)O
InChIInChI=1S/C31H42N4O4/c1-7-21(4)26(31(38)39)32-30(37)27(28(20(2)3)35-18-17-23-15-11-12-16-24(23)35)33-29(36)25(34(5)6)19-22-13-9-8-10-14-22/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,36)(H,38,39)
InChIKeyDPHRDZLCFBXNED-UHFFFAOYSA-N
XLogP4.11
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
CID 163153476
N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide
CID 163103779
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
CID 146637688
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18220007
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18219234
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247970
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 10168891

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid (CID 75583337) is 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N(C)C)C(C(C)C)n1ccc2ccccc21)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is DPHRDZLCFBXNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-7-21(4)26(31(38)39)32-30(37)27(28(20(2)3)35-18-17-23-15-11-12-16-24(23)35)33-29(36)25(34(5)6)19-22-13-9-8-10-14-22/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,36)(H,38,39).
What are the key properties of 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 534.70 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 75583337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).