2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C42H65N9O15 — CID 20835651

IUPAC2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O
InChIInChI=1S/C42H65N9O15/c1-19(2)13-27(38(61)47-28(16-32(54)55)39(62)48-29(17-33(56)57)40(63)50-30(42(65)66)14-20(3)4)49-41(64)34(21(5)6)51-36(59)23(8)45-31(53)18-44-35(58)22(7)46-37(60)26(43)15-24-9-11-25(52)12-10-24/h9-12,19-23,26-30,34,52H,13-18,43H2,1-8H3,(H,44,58)(H,45,53)(H,46,60)(H,47,61)(H,48,62)(H,49,64)(H,50,63)(H,51,59)(H,54,55)(H,56,57)(H,65,66)
InChIKeyDSGKEBVLFILKHP-UHFFFAOYSA-N
MW936.03 g/mol
LogP-2.41
Rot. Bonds28

About 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 20835651) has the molecular formula C42H65N9O15 and a molecular weight of 936.03 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID20835651
Molecular FormulaC42H65N9O15
Molecular Weight936.03 g/mol
Exact Mass935.46
IUPAC Name2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O
InChIInChI=1S/C42H65N9O15/c1-19(2)13-27(38(61)47-28(16-32(54)55)39(62)48-29(17-33(56)57)40(63)50-30(42(65)66)14-20(3)4)49-41(64)34(21(5)6)51-36(59)23(8)45-31(53)18-44-35(58)22(7)46-37(60)26(43)15-24-9-11-25(52)12-10-24/h9-12,19-23,26-30,34,52H,13-18,43H2,1-8H3,(H,44,58)(H,45,53)(H,46,60)(H,47,61)(H,48,62)(H,49,64)(H,50,63)(H,51,59)(H,54,55)(H,56,57)(H,65,66)
InChIKeyDSGKEBVLFILKHP-UHFFFAOYSA-N
XLogP-2.41
TPSA390.95 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.03
LogP ≤ 5-2.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 15611606
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 14517915
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 11297437
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
CID 19950218
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 19954001
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 15126055
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10124342
(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 10306792
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19950816
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19950070
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19950129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 20835651) is 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DSGKEBVLFILKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N9O15/c1-19(2)13-27(38(61)47-28(16-32(54)55)39(62)48-29(17-33(56)57)40(63)50-30(42(65)66)14-20(3)4)49-41(64)34(21(5)6)51-36(59)23(8)45-31(53)18-44-35(58)22(7)46-37(60)26(43)15-24-9-11-25(52)12-10-24/h9-12,19-23,26-30,34,52H,13-18,43H2,1-8H3,(H,44,58)(H,45,53)(H,46,60)(H,47,61)(H,48,62)(H,49,64)(H,50,63)(H,51,59)(H,54,55)(H,56,57)(H,65,66).
What are the key properties of 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 936.03 g/mol, XLogP of -2.41, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 20835651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).