2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C115H164N20O23S — CID 159354849

IUPAC2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C.CCC(C)C(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C66H83N11O12.C49H81N9O11S/c1-37(2)28-49(70-58(80)46(67)30-40-18-9-7-10-19-40)59(81)71-50(29-38(3)4)60(82)72-52(34-44-32-42-22-13-15-24-47(42)68-44)61(83)73-53(36-56(78)79)62(84)75-54(35-45-33-43-23-14-16-25-48(43)69-45)65(87)77-27-17-26-55(77)64(86)74-51(31-41-20-11-8-12-21-41)63(85)76-57(39(5)6)66(88)89;1-12-29(8)39(46(65)51-30(9)41(60)57-40(31(10)59)47(66)55-38(28(6)7)49(68)69)56-43(62)34(20-22-70-11)52-45(64)37-19-16-21-58(37)48(67)36(24-27(4)5)54-44(63)35(23-26(2)3)53-42(61)33(50)25-32-17-14-13-15-18-32/h7-16,18-25,32-33,37-39,46,49-55,57,68-69H,17,26-31,34-36,67H2,1-6H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,84)(H,76,85)(H,78,79)(H,88,89);13-15,17-18,26-31,33-40,59H,12,16,19-25,50H2,1-11H3,(H,51,65)(H,52,64)(H,53,61)(H,54,63)(H,55,66)(H,56,62)(H,57,60)(H,68,69)
InChIKeyLHUISVKPGYGYEQ-UHFFFAOYSA-N
MW2226.76 g/mol
LogP4.91
Rot. Bonds60

About 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 159354849) has the molecular formula C115H164N20O23S and a molecular weight of 2226.76 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
PubChem CID159354849
Molecular FormulaC115H164N20O23S
Molecular Weight2226.76 g/mol
Exact Mass2225.20
IUPAC Name2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C.CCC(C)C(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C66H83N11O12.C49H81N9O11S/c1-37(2)28-49(70-58(80)46(67)30-40-18-9-7-10-19-40)59(81)71-50(29-38(3)4)60(82)72-52(34-44-32-42-22-13-15-24-47(42)68-44)61(83)73-53(36-56(78)79)62(84)75-54(35-45-33-43-23-14-16-25-48(43)69-45)65(87)77-27-17-26-55(77)64(86)74-51(31-41-20-11-8-12-21-41)63(85)76-57(39(5)6)66(88)89;1-12-29(8)39(46(65)51-30(9)41(60)57-40(31(10)59)47(66)55-38(28(6)7)49(68)69)56-43(62)34(20-22-70-11)52-45(64)37-19-16-21-58(37)48(67)36(24-27(4)5)54-44(63)35(23-26(2)3)53-42(61)33(50)25-32-17-14-13-15-18-32/h7-16,18-25,32-33,37-39,46,49-55,57,68-69H,17,26-31,34-36,67H2,1-6H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,84)(H,76,85)(H,78,79)(H,88,89);13-15,17-18,26-31,33-40,59H,12,16,19-25,50H2,1-11H3,(H,51,65)(H,52,64)(H,53,61)(H,54,63)(H,55,66)(H,56,62)(H,57,60)(H,68,69)
InChIKeyLHUISVKPGYGYEQ-UHFFFAOYSA-N
XLogP4.91
TPSA663.77 Ų
H-Bond Donors22
H-Bond Acceptors23
Rotatable Bonds60
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002226.76
LogP ≤ 54.91
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1023

Analyze 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 50902895
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10170368
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 134826013
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 10176046
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10307371
(3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 156599023
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 11766646
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 25192786
2-[[2-[[5-amino-2-[[1-[5-amino-2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 58637542
(4S)-5-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 172653521
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10557970
1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 59893034

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 159354849) is 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C.CCC(C)C(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O.
What is the InChIKey of 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is LHUISVKPGYGYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H83N11O12.C49H81N9O11S/c1-37(2)28-49(70-58(80)46(67)30-40-18-9-7-10-19-40)59(81)71-50(29-38(3)4)60(82)72-52(34-44-32-42-22-13-15-24-47(42)68-44)61(83)73-53(36-56(78)79)62(84)75-54(35-45-33-43-23-14-16-25-48(43)69-45)65(87)77-27-17-26-55(77)64(86)74-51(31-41-20-11-8-12-21-41)63(85)76-57(39(5)6)66(88)89;1-12-29(8)39(46(65)51-30(9)41(60)57-40(31(10)59)47(66)55-38(28(6)7)49(68)69)56-43(62)34(20-22-70-11)52-45(64)37-19-16-21-58(37)48(67)36(24-27(4)5)54-44(63)35(23-26(2)3)53-42(61)33(50)25-32-17-14-13-15-18-32/h7-16,18-25,32-33,37-39,46,49-55,57,68-69H,17,26-31,34-36,67H2,1-6H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,84)(H,76,85)(H,78,79)(H,88,89);13-15,17-18,26-31,33-40,59H,12,16,19-25,50H2,1-11H3,(H,51,65)(H,52,64)(H,53,61)(H,54,63)(H,55,66)(H,56,62)(H,57,60)(H,68,69).
What are the key properties of 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 2226.76 g/mol, XLogP of 4.91, 60 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 159354849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).