(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C45H66N8O11S — CID 11216816

IUPAC(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C45H66N8O11S/c1-25(2)21-33(39(57)48-32(45(63)64)16-17-38(47)56)49-41(59)35(23-27-8-12-29(54)13-9-27)51-42(60)36(24-28-10-14-30(55)15-11-28)50-40(58)34(22-26(3)4)52-43(61)37-7-6-19-53(37)44(62)31(46)18-20-65-5/h8-15,25-26,31-37,54-55H,6-7,16-24,46H2,1-5H3,(H2,47,56)(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,52,61)(H,63,64)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyPDSHJAXTAXFQEF-PEAOEFARSA-N
MW927.13 g/mol
LogP0.82
Rot. Bonds26

About (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 11216816) has the molecular formula C45H66N8O11S and a molecular weight of 927.13 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID11216816
Molecular FormulaC45H66N8O11S
Molecular Weight927.13 g/mol
Exact Mass926.46
IUPAC Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C45H66N8O11S/c1-25(2)21-33(39(57)48-32(45(63)64)16-17-38(47)56)49-41(59)35(23-27-8-12-29(54)13-9-27)51-42(60)36(24-28-10-14-30(55)15-11-28)50-40(58)34(22-26(3)4)52-43(61)37-7-6-19-53(37)44(62)31(46)18-20-65-5/h8-15,25-26,31-37,54-55H,6-7,16-24,46H2,1-5H3,(H2,47,56)(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,52,61)(H,63,64)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyPDSHJAXTAXFQEF-PEAOEFARSA-N
XLogP0.82
TPSA312.68 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.13
LogP ≤ 50.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19999483
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18484246
5-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18743066
4-amino-5-[2-[[1-[2-[[1-[[1-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22365753
5-amino-2-[[5-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19999244
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 134827647
(2R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 10214341
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19999456
(4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10307001
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 175905580
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 11480243

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 11216816) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PDSHJAXTAXFQEF-PEAOEFARSA-N. The full InChI is InChI=1S/C45H66N8O11S/c1-25(2)21-33(39(57)48-32(45(63)64)16-17-38(47)56)49-41(59)35(23-27-8-12-29(54)13-9-27)51-42(60)36(24-28-10-14-30(55)15-11-28)50-40(58)34(22-26(3)4)52-43(61)37-7-6-19-53(37)44(62)31(46)18-20-65-5/h8-15,25-26,31-37,54-55H,6-7,16-24,46H2,1-5H3,(H2,47,56)(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,52,61)(H,63,64)/t31-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 927.13 g/mol, XLogP of 0.82, 26 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11216816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).