2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide

C39H57N9O10 — CID 163068188

IUPAC2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(N)=O
InChIInChI=1S/C39H57N9O10/c1-21(2)15-28(34(41)53)45-31(51)18-42-37(56)29(16-24-9-7-6-8-10-24)46-32(52)19-43-38(57)30(17-25-11-13-26(50)14-12-25)47-35(54)23(5)44-39(58)33(22(3)4)48-36(55)27(40)20-49/h6-14,21-23,27-30,33,49-50H,15-20,40H2,1-5H3,(H2,41,53)(H,42,56)(H,43,57)(H,44,58)(H,45,51)(H,46,52)(H,47,54)(H,48,55)
InChIKeyQQIKBQWKUJWJGL-UHFFFAOYSA-N
MW811.94 g/mol
LogP-2.64
Rot. Bonds23

About 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide

2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide (PubChem CID 163068188) has the molecular formula C39H57N9O10 and a molecular weight of 811.94 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
PubChem CID163068188
Molecular FormulaC39H57N9O10
Molecular Weight811.94 g/mol
Exact Mass811.42
IUPAC Name2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(N)=O
InChIInChI=1S/C39H57N9O10/c1-21(2)15-28(34(41)53)45-31(51)18-42-37(56)29(16-24-9-7-6-8-10-24)46-32(52)19-43-38(57)30(17-25-11-13-26(50)14-12-25)47-35(54)23(5)44-39(58)33(22(3)4)48-36(55)27(40)20-49/h6-14,21-23,27-30,33,49-50H,15-20,40H2,1-5H3,(H2,41,53)(H,42,56)(H,43,57)(H,44,58)(H,45,51)(H,46,52)(H,47,54)(H,48,55)
InChIKeyQQIKBQWKUJWJGL-UHFFFAOYSA-N
XLogP-2.64
TPSA313.27 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 5-2.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(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
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 50909909
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548
acetic acid;(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 73354737
(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 52920853
N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxybenzamide
CID 10305662
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744855
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 100970468
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
CID 155925968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide (CID 163068188) is 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(N)=O.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide?
The InChIKey is QQIKBQWKUJWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N9O10/c1-21(2)15-28(34(41)53)45-31(51)18-42-37(56)29(16-24-9-7-6-8-10-24)46-32(52)19-43-38(57)30(17-25-11-13-26(50)14-12-25)47-35(54)23(5)44-39(58)33(22(3)4)48-36(55)27(40)20-49/h6-14,21-23,27-30,33,49-50H,15-20,40H2,1-5H3,(H2,41,53)(H,42,56)(H,43,57)(H,44,58)(H,45,51)(H,46,52)(H,47,54)(H,48,55).
What are the key properties of 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide?
2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide has a molecular weight of 811.94 g/mol, XLogP of -2.64, 23 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 163068188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).