(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C59H80N8O11S — CID 10920270

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C59H80N8O11S/c1-5-36(2)52(67-53(71)37(3)62-54(72)47(60)31-39-14-10-7-11-15-39)58(76)63-43(30-38-12-8-6-9-13-38)35-61-49(32-40-16-22-44(68)23-17-40)56(74)64-48(28-29-79-4)55(73)65-50(33-41-18-24-45(69)25-19-41)57(75)66-51(59(77)78)34-42-20-26-46(70)27-21-42/h6,8-9,12-13,16-27,36-37,39,43,47-52,61,68-70H,5,7,10-11,14-15,28-35,60H2,1-4H3,(H,62,72)(H,63,76)(H,64,74)(H,65,73)(H,66,75)(H,67,71)(H,77,78)/t36-,37-,43-,47-,48-,49-,50-,51-,52-/m0/s1
InChIKeyFYIDQMCCTJRMHY-JXVQDMMISA-N
MW1109.40 g/mol
LogP4.14
Rot. Bonds31

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 10920270) has the molecular formula C59H80N8O11S and a molecular weight of 1109.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID10920270
Molecular FormulaC59H80N8O11S
Molecular Weight1109.40 g/mol
Exact Mass1108.57
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C59H80N8O11S/c1-5-36(2)52(67-53(71)37(3)62-54(72)47(60)31-39-14-10-7-11-15-39)58(76)63-43(30-38-12-8-6-9-13-38)35-61-49(32-40-16-22-44(68)23-17-40)56(74)64-48(28-29-79-4)55(73)65-50(33-41-18-24-45(69)25-19-41)57(75)66-51(59(77)78)34-42-20-26-46(70)27-21-42/h6,8-9,12-13,16-27,36-37,39,43,47-52,61,68-70H,5,7,10-11,14-15,28-35,60H2,1-4H3,(H,62,72)(H,63,76)(H,64,74)(H,65,73)(H,66,75)(H,67,71)(H,77,78)/t36-,37-,43-,47-,48-,49-,50-,51-,52-/m0/s1
InChIKeyFYIDQMCCTJRMHY-JXVQDMMISA-N
XLogP4.14
TPSA310.64 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.40
LogP ≤ 54.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 10235440
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
CID 25211265
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18301723
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258446
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18236525
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 145456975
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954791
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18312037
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 134825296
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 139267719
(4S)-5-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 11240303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 10920270) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is FYIDQMCCTJRMHY-JXVQDMMISA-N. The full InChI is InChI=1S/C59H80N8O11S/c1-5-36(2)52(67-53(71)37(3)62-54(72)47(60)31-39-14-10-7-11-15-39)58(76)63-43(30-38-12-8-6-9-13-38)35-61-49(32-40-16-22-44(68)23-17-40)56(74)64-48(28-29-79-4)55(73)65-50(33-41-18-24-45(69)25-19-41)57(75)66-51(59(77)78)34-42-20-26-46(70)27-21-42/h6,8-9,12-13,16-27,36-37,39,43,47-52,61,68-70H,5,7,10-11,14-15,28-35,60H2,1-4H3,(H,62,72)(H,63,76)(H,64,74)(H,65,73)(H,66,75)(H,67,71)(H,77,78)/t36-,37-,43-,47-,48-,49-,50-,51-,52-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1109.40 g/mol, XLogP of 4.14, 31 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 10920270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).