2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid

C35H48N10O15 — CID 139600455

IUPAC2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(NC(=O)CC(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C35H48N10O15/c1-16(42-32(55)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(53)39-12-26(48)38-13-27(49)44-23(35(59)60)10-25(47)41-17(2)31(54)45-24(15-46)33(56)40-14-28(50)43-22(34(57)58)7-8-29(51)52/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,48)(H,39,53)(H,40,56)(H,41,47)(H,42,55)(H,43,50)(H,44,49)(H,45,54)(H,51,52)(H,57,58)(H,59,60)
InChIKeyGGEQPJVCJLUAOE-UHFFFAOYSA-N
MW848.82 g/mol
LogP-5.73
Rot. Bonds25

About 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 139600455) has the molecular formula C35H48N10O15 and a molecular weight of 848.82 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID139600455
Molecular FormulaC35H48N10O15
Molecular Weight848.82 g/mol
Exact Mass848.33
IUPAC Name2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(NC(=O)CC(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C35H48N10O15/c1-16(42-32(55)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(53)39-12-26(48)38-13-27(49)44-23(35(59)60)10-25(47)41-17(2)31(54)45-24(15-46)33(56)40-14-28(50)43-22(34(57)58)7-8-29(51)52/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,48)(H,39,53)(H,40,56)(H,41,47)(H,42,55)(H,43,50)(H,44,49)(H,45,54)(H,51,52)(H,57,58)(H,59,60)
InChIKeyGGEQPJVCJLUAOE-UHFFFAOYSA-N
XLogP-5.73
TPSA406.74 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.82
LogP ≤ 5-5.73
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 24846059
5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 23277796
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19942355
(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 71516887
3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 22906755
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 19942991
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 19944858
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]butanedioic acid
CID 19944846
4-amino-2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]-4-oxobutanoic acid
CID 19942194
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid
CID 19943651
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262771
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19942169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid (CID 139600455) is 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid is CC(NC(=O)CC(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is GGEQPJVCJLUAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N10O15/c1-16(42-32(55)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(53)39-12-26(48)38-13-27(49)44-23(35(59)60)10-25(47)41-17(2)31(54)45-24(15-46)33(56)40-14-28(50)43-22(34(57)58)7-8-29(51)52/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,48)(H,39,53)(H,40,56)(H,41,47)(H,42,55)(H,43,50)(H,44,49)(H,45,54)(H,51,52)(H,57,58)(H,59,60).
What are the key properties of 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 848.82 g/mol, XLogP of -5.73, 25 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 139600455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).