(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

C55H78N10O13 — CID 50909909

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C55H78N10O13/c1-29(2)22-38(56)48(70)60-39(23-30(3)4)50(72)61-40(25-34-14-18-36(66)19-15-34)49(71)58-28-45(69)59-41(24-33-12-10-9-11-13-33)52(74)64-46(31(5)6)54(76)63-43(27-44(57)68)51(73)62-42(26-35-16-20-37(67)21-17-35)53(75)65-47(32(7)8)55(77)78/h9-21,29-32,38-43,46-47,66-67H,22-28,56H2,1-8H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,72)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,77,78)/t38-,39-,40-,41-,42-,43-,46-,47-/m0/s1
InChIKeySAFHQRYLKHLLDU-IVCFDQRYSA-N
MW1087.29 g/mol
LogP0.33
Rot. Bonds31

About (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

(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 (PubChem CID 50909909) has the molecular formula C55H78N10O13 and a molecular weight of 1087.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50909909
Molecular FormulaC55H78N10O13
Molecular Weight1087.29 g/mol
Exact Mass1086.57
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C55H78N10O13/c1-29(2)22-38(56)48(70)60-39(23-30(3)4)50(72)61-40(25-34-14-18-36(66)19-15-34)49(71)58-28-45(69)59-41(24-33-12-10-9-11-13-33)52(74)64-46(31(5)6)54(76)63-43(27-44(57)68)51(73)62-42(26-35-16-20-37(67)21-17-35)53(75)65-47(32(7)8)55(77)78/h9-21,29-32,38-43,46-47,66-67H,22-28,56H2,1-8H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,72)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,77,78)/t38-,39-,40-,41-,42-,43-,46-,47-/m0/s1
InChIKeySAFHQRYLKHLLDU-IVCFDQRYSA-N
XLogP0.33
TPSA379.67 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.29
LogP ≤ 50.33
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18301810
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22657641
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301984
(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 44624297
2-[[2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(2-amino-3-methylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 22450930
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22655150
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18301793
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 134821997
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 134825989
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 124775801
(2R)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10482812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is SAFHQRYLKHLLDU-IVCFDQRYSA-N. The full InChI is InChI=1S/C55H78N10O13/c1-29(2)22-38(56)48(70)60-39(23-30(3)4)50(72)61-40(25-34-14-18-36(66)19-15-34)49(71)58-28-45(69)59-41(24-33-12-10-9-11-13-33)52(74)64-46(31(5)6)54(76)63-43(27-44(57)68)51(73)62-42(26-35-16-20-37(67)21-17-35)53(75)65-47(32(7)8)55(77)78/h9-21,29-32,38-43,46-47,66-67H,22-28,56H2,1-8H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,72)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,77,78)/t38-,39-,40-,41-,42-,43-,46-,47-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1087.29 g/mol, XLogP of 0.33, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50909909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).