4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C46H57N7O7 — CID 11845494

IUPAC4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O
InChIInChI=1S/C46H57N7O7/c1-28(2)20-21-47-43(57)37(22-29(3)4)51-46(60)40(25-32-27-49-36-17-11-9-15-34(32)36)53-44(58)38(23-30-12-6-5-7-13-30)52-45(59)39(50-41(54)18-19-42(55)56)24-31-26-48-35-16-10-8-14-33(31)35/h5-17,26-29,37-40,48-49H,18-25H2,1-4H3,(H,47,57)(H,50,54)(H,51,60)(H,52,59)(H,53,58)(H,55,56)/t37-,38-,39+,40+/m0/s1
InChIKeyDXWFRHXMJJSHOR-JPYDVTDNSA-N
MW820.00 g/mol
LogP4.69
Rot. Bonds22

About 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 11845494) has the molecular formula C46H57N7O7 and a molecular weight of 820.00 g/mol. Its IUPAC name is 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID11845494
Molecular FormulaC46H57N7O7
Molecular Weight820.00 g/mol
Exact Mass819.43
IUPAC Name4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O
InChIInChI=1S/C46H57N7O7/c1-28(2)20-21-47-43(57)37(22-29(3)4)51-46(60)40(25-32-27-49-36-17-11-9-15-34(32)36)53-44(58)38(23-30-12-6-5-7-13-30)52-45(59)39(50-41(54)18-19-42(55)56)24-31-26-48-35-16-10-8-14-33(31)35/h5-17,26-29,37-40,48-49H,18-25H2,1-4H3,(H,47,57)(H,50,54)(H,51,60)(H,52,59)(H,53,58)(H,55,56)/t37-,38-,39+,40+/m0/s1
InChIKeyDXWFRHXMJJSHOR-JPYDVTDNSA-N
XLogP4.69
TPSA214.38 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.00
LogP ≤ 54.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic 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

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 44576252
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18491694
2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18704432
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18491547
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18483767
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18236888
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22699724
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699990
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145458461

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 11845494) is 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DXWFRHXMJJSHOR-JPYDVTDNSA-N. The full InChI is InChI=1S/C46H57N7O7/c1-28(2)20-21-47-43(57)37(22-29(3)4)51-46(60)40(25-32-27-49-36-17-11-9-15-34(32)36)53-44(58)38(23-30-12-6-5-7-13-30)52-45(59)39(50-41(54)18-19-42(55)56)24-31-26-48-35-16-10-8-14-33(31)35/h5-17,26-29,37-40,48-49H,18-25H2,1-4H3,(H,47,57)(H,50,54)(H,51,60)(H,52,59)(H,53,58)(H,55,56)/t37-,38-,39+,40+/m0/s1.
What are the key properties of 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 820.00 g/mol, XLogP of 4.69, 22 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11845494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).