2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C52H70N12O17 — CID 22140653

IUPAC2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C52H70N12O17/c1-24(2)17-31(53)45(73)60-38(20-42(70)71)49(77)61-37(19-28-22-56-33-12-8-6-10-30(28)33)48(76)63-39(23-65)50(78)62-36(18-27-21-55-32-11-7-5-9-29(27)32)47(75)57-25(3)44(72)58-34(13-15-40(54)67)46(74)64-43(26(4)66)51(79)59-35(52(80)81)14-16-41(68)69/h5-12,21-22,24-26,31,34-39,43,55-56,65-66H,13-20,23,53H2,1-4H3,(H2,54,67)(H,57,75)(H,58,72)(H,59,79)(H,60,73)(H,61,77)(H,62,78)(H,63,76)(H,64,74)(H,68,69)(H,70,71)(H,80,81)
InChIKeyFESOVSGOEUGTGE-UHFFFAOYSA-N
MW1135.20 g/mol
LogP-3.23
Rot. Bonds33

About 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 22140653) has the molecular formula C52H70N12O17 and a molecular weight of 1135.20 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID22140653
Molecular FormulaC52H70N12O17
Molecular Weight1135.20 g/mol
Exact Mass1134.50
IUPAC Name2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C52H70N12O17/c1-24(2)17-31(53)45(73)60-38(20-42(70)71)49(77)61-37(19-28-22-56-33-12-8-6-10-30(28)33)48(76)63-39(23-65)50(78)62-36(18-27-21-55-32-11-7-5-9-29(27)32)47(75)57-25(3)44(72)58-34(13-15-40(54)67)46(74)64-43(26(4)66)51(79)59-35(52(80)81)14-16-41(68)69/h5-12,21-22,24-26,31,34-39,43,55-56,65-66H,13-20,23,53H2,1-4H3,(H2,54,67)(H,57,75)(H,58,72)(H,59,79)(H,60,73)(H,61,77)(H,62,78)(H,63,76)(H,64,74)(H,68,69)(H,70,71)(H,80,81)
InChIKeyFESOVSGOEUGTGE-UHFFFAOYSA-N
XLogP-3.23
TPSA485.85 Ų
H-Bond Donors17
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.20
LogP ≤ 5-3.23
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1015

Analyze 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22140581
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699321
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 175813895
(3S)-3-amino-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 52953047
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19944370
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19948347
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18301436
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 18301137
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22658576
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18744224
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22704846
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 90655004

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 22140653) is 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is FESOVSGOEUGTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N12O17/c1-24(2)17-31(53)45(73)60-38(20-42(70)71)49(77)61-37(19-28-22-56-33-12-8-6-10-30(28)33)48(76)63-39(23-65)50(78)62-36(18-27-21-55-32-11-7-5-9-29(27)32)47(75)57-25(3)44(72)58-34(13-15-40(54)67)46(74)64-43(26(4)66)51(79)59-35(52(80)81)14-16-41(68)69/h5-12,21-22,24-26,31,34-39,43,55-56,65-66H,13-20,23,53H2,1-4H3,(H2,54,67)(H,57,75)(H,58,72)(H,59,79)(H,60,73)(H,61,77)(H,62,78)(H,63,76)(H,64,74)(H,68,69)(H,70,71)(H,80,81).
What are the key properties of 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 1135.20 g/mol, XLogP of -3.23, 33 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22140653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).