(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

C29H30N2O3 — CID 126724231

IUPAC(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H30N2O3/c1-20(29(33)34)17-25(18-21-11-13-23(14-12-21)22-7-3-2-4-8-22)31-28(32)16-15-24-19-30-27-10-6-5-9-26(24)27/h2-14,19-20,25,30H,15-18H2,1H3,(H,31,32)(H,33,34)/t20-,25?/m1/s1
InChIKeyHRAZVRRZOILCHC-VGOKPJQXSA-N
MW454.57 g/mol
LogP5.61
Rot. Bonds10

About (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 126724231) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID126724231
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H30N2O3/c1-20(29(33)34)17-25(18-21-11-13-23(14-12-21)22-7-3-2-4-8-22)31-28(32)16-15-24-19-30-27-10-6-5-9-26(24)27/h2-14,19-20,25,30H,15-18H2,1H3,(H,31,32)(H,33,34)/t20-,25?/m1/s1
InChIKeyHRAZVRRZOILCHC-VGOKPJQXSA-N
XLogP5.61
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic 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

(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid
CID 59608320
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
3-(1H-indol-3-yl)-N-[(2S)-pent-4-en-2-yl]propanamide
CID 97086843
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 126724231) is (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is HRAZVRRZOILCHC-VGOKPJQXSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-20(29(33)34)17-25(18-21-11-13-23(14-12-21)22-7-3-2-4-8-22)31-28(32)16-15-24-19-30-27-10-6-5-9-26(24)27/h2-14,19-20,25,30H,15-18H2,1H3,(H,31,32)(H,33,34)/t20-,25?/m1/s1.
What are the key properties of (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 454.57 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 126724231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).