(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H37N3O4 — CID 67652916

IUPAC(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCN(CC)C(=O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H37N3O4/c1-5-7-12-28(6-2)23(29)15-18(13-17(3)4)24(30)27-22(25(31)32)14-19-16-26-21-11-9-8-10-20(19)21/h8-11,16-18,22,26H,5-7,12-15H2,1-4H3,(H,27,30)(H,31,32)/t18?,22-/m1/s1
InChIKeyTVIIOXMYMKSZEX-LMNIDFBRSA-N
MW443.59 g/mol
LogP3.98
Rot. Bonds13

About (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 67652916) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID67652916
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCN(CC)C(=O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H37N3O4/c1-5-7-12-28(6-2)23(29)15-18(13-17(3)4)24(30)27-22(25(31)32)14-19-16-26-21-11-9-8-10-20(19)21/h8-11,16-18,22,26H,5-7,12-15H2,1-4H3,(H,27,30)(H,31,32)/t18?,22-/m1/s1
InChIKeyTVIIOXMYMKSZEX-LMNIDFBRSA-N
XLogP3.98
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67652101
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71390931
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175884599
(2R)-5-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 160669671
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 67652916) is (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCCCN(CC)C(=O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is TVIIOXMYMKSZEX-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-5-7-12-28(6-2)23(29)15-18(13-17(3)4)24(30)27-22(25(31)32)14-19-16-26-21-11-9-8-10-20(19)21/h8-11,16-18,22,26H,5-7,12-15H2,1-4H3,(H,27,30)(H,31,32)/t18?,22-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 443.59 g/mol, XLogP of 3.98, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 67652916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).