(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C73H105N11O13S — CID 10197568

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C73H105N11O13S/c1-13-45(9)60(70(93)81-59(44(7)8)69(92)77-54(39-49-29-21-16-22-30-49)65(88)79-57(73(96)97)37-42(3)4)82-67(90)56(41-51-33-25-18-26-34-51)78-72(95)62(47(11)85)84-71(94)61(46(10)14-2)83-66(89)55(40-50-31-23-17-24-32-50)75-64(87)53(38-48-27-19-15-20-28-48)76-68(91)58(43(5)6)80-63(86)52(74)35-36-98-12/h15-34,42-47,52-62,85H,13-14,35-41,74H2,1-12H3,(H,75,87)(H,76,91)(H,77,92)(H,78,95)(H,79,88)(H,80,86)(H,81,93)(H,82,90)(H,83,89)(H,84,94)(H,96,97)/t45-,46-,47+,52-,53-,54-,55-,56-,57-,58?,59-,60-,61-,62-/m0/s1
InChIKeyJMULYBIMKDJTRR-XXNNWNLLSA-N
MW1376.77 g/mol
LogP3.80
Rot. Bonds41

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 10197568) has the molecular formula C73H105N11O13S and a molecular weight of 1376.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID10197568
Molecular FormulaC73H105N11O13S
Molecular Weight1376.77 g/mol
Exact Mass1375.76
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C73H105N11O13S/c1-13-45(9)60(70(93)81-59(44(7)8)69(92)77-54(39-49-29-21-16-22-30-49)65(88)79-57(73(96)97)37-42(3)4)82-67(90)56(41-51-33-25-18-26-34-51)78-72(95)62(47(11)85)84-71(94)61(46(10)14-2)83-66(89)55(40-50-31-23-17-24-32-50)75-64(87)53(38-48-27-19-15-20-28-48)76-68(91)58(43(5)6)80-63(86)52(74)35-36-98-12/h15-34,42-47,52-62,85H,13-14,35-41,74H2,1-12H3,(H,75,87)(H,76,91)(H,77,92)(H,78,95)(H,79,88)(H,80,86)(H,81,93)(H,82,90)(H,83,89)(H,84,94)(H,96,97)/t45-,46-,47+,52-,53-,54-,55-,56-,57-,58?,59-,60-,61-,62-/m0/s1
InChIKeyJMULYBIMKDJTRR-XXNNWNLLSA-N
XLogP3.80
TPSA374.55 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.77
LogP ≤ 53.80
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19997397
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 145456975
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997385
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19998987
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 10148796
2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 162873764
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10290724
2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 102423484
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 19998967
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19997392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 10197568) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JMULYBIMKDJTRR-XXNNWNLLSA-N. The full InChI is InChI=1S/C73H105N11O13S/c1-13-45(9)60(70(93)81-59(44(7)8)69(92)77-54(39-49-29-21-16-22-30-49)65(88)79-57(73(96)97)37-42(3)4)82-67(90)56(41-51-33-25-18-26-34-51)78-72(95)62(47(11)85)84-71(94)61(46(10)14-2)83-66(89)55(40-50-31-23-17-24-32-50)75-64(87)53(38-48-27-19-15-20-28-48)76-68(91)58(43(5)6)80-63(86)52(74)35-36-98-12/h15-34,42-47,52-62,85H,13-14,35-41,74H2,1-12H3,(H,75,87)(H,76,91)(H,77,92)(H,78,95)(H,79,88)(H,80,86)(H,81,93)(H,82,90)(H,83,89)(H,84,94)(H,96,97)/t45-,46-,47+,52-,53-,54-,55-,56-,57-,58?,59-,60-,61-,62-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1376.77 g/mol, XLogP of 3.80, 41 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10197568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).