(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid

C41H48N8O11 — CID 24968266

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C41H48N8O11/c1-23(46-40(58)32(18-24-7-3-2-4-8-24)48-35(52)21-44-38(56)29(42)17-25-11-13-27(50)14-12-25)37(55)49-33(19-26-20-43-30-10-6-5-9-28(26)30)39(57)45-22-34(51)47-31(41(59)60)15-16-36(53)54/h2-14,20,23,29,31-33,43,50H,15-19,21-22,42H2,1H3,(H,44,56)(H,45,57)(H,46,58)(H,47,51)(H,48,52)(H,49,55)(H,53,54)(H,59,60)/t23-,29-,31-,32-,33-/m0/s1
InChIKeyDTISNEHGEUNGRI-JEIMDWDVSA-N
MW828.88 g/mol
LogP-0.63
Rot. Bonds22

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 24968266) has the molecular formula C41H48N8O11 and a molecular weight of 828.88 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID24968266
Molecular FormulaC41H48N8O11
Molecular Weight828.88 g/mol
Exact Mass828.34
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C41H48N8O11/c1-23(46-40(58)32(18-24-7-3-2-4-8-24)48-35(52)21-44-38(56)29(42)17-25-11-13-27(50)14-12-25)37(55)49-33(19-26-20-43-30-10-6-5-9-28(26)30)39(57)45-22-34(51)47-31(41(59)60)15-16-36(53)54/h2-14,20,23,29,31-33,43,50H,15-19,21-22,42H2,1H3,(H,44,56)(H,45,57)(H,46,58)(H,47,51)(H,48,52)(H,49,55)(H,53,54)(H,59,60)/t23-,29-,31-,32-,33-/m0/s1
InChIKeyDTISNEHGEUNGRI-JEIMDWDVSA-N
XLogP-0.63
TPSA311.24 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.88
LogP ≤ 5-0.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19945206
4-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19952913
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19953062
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 57368432
2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22476654
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71379758
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19950363
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 19955189
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 145458784
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 19953127
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19949367
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 56844228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 24968266) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is DTISNEHGEUNGRI-JEIMDWDVSA-N. The full InChI is InChI=1S/C41H48N8O11/c1-23(46-40(58)32(18-24-7-3-2-4-8-24)48-35(52)21-44-38(56)29(42)17-25-11-13-27(50)14-12-25)37(55)49-33(19-26-20-43-30-10-6-5-9-28(26)30)39(57)45-22-34(51)47-31(41(59)60)15-16-36(53)54/h2-14,20,23,29,31-33,43,50H,15-19,21-22,42H2,1H3,(H,44,56)(H,45,57)(H,46,58)(H,47,51)(H,48,52)(H,49,55)(H,53,54)(H,59,60)/t23-,29-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 828.88 g/mol, XLogP of -0.63, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 24968266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).