2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid

C91H138N20O23 — CID 74217518

IUPAC2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(CC)C(=O)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)N1)C(C)O
InChIInChI=1S/C91H138N20O23/c1-19-48(6)68(103-82(131)87(11,12)104-74(123)59(36-38-66(93)116)100-83(132)91(18,21-3)108-76(125)62(96-50(8)113)42-52-44-94-55-31-26-25-30-54(52)55)79(128)102-69(49(7)112)80(129)107-86(9,10)81(130)101-60(40-47(4)5)75(124)106-88(13,14)84(133)110-39-27-32-63(110)77(126)98-58(35-37-65(92)115)73(122)105-89(15,16)85(134)111-46-53(114)43-64(111)78(127)109-90(17,20-2)70(119)56-33-34-57(97-56)72(121)99-61(71(120)95-45-67(117)118)41-51-28-23-22-24-29-51/h22-26,28-31,44,47-49,53,56-64,68-69,94,97,112,114H,19-21,27,32-43,45-46H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,120)(H,96,113)(H,98,126)(H,99,121)(H,100,132)(H,101,130)(H,102,128)(H,103,131)(H,104,123)(H,105,122)(H,106,124)(H,107,129)(H,108,125)(H,109,127)(H,117,118)
InChIKeyAYPVXVNRUYEYPR-UHFFFAOYSA-N
MW1880.22 g/mol
LogP-2.64
Rot. Bonds49

About 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 74217518) has the molecular formula C91H138N20O23 and a molecular weight of 1880.22 g/mol. Its IUPAC name is 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID74217518
Molecular FormulaC91H138N20O23
Molecular Weight1880.22 g/mol
Exact Mass1879.02
IUPAC Name2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(CC)C(=O)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)N1)C(C)O
InChIInChI=1S/C91H138N20O23/c1-19-48(6)68(103-82(131)87(11,12)104-74(123)59(36-38-66(93)116)100-83(132)91(18,21-3)108-76(125)62(96-50(8)113)42-52-44-94-55-31-26-25-30-54(52)55)79(128)102-69(49(7)112)80(129)107-86(9,10)81(130)101-60(40-47(4)5)75(124)106-88(13,14)84(133)110-39-27-32-63(110)77(126)98-58(35-37-65(92)115)73(122)105-89(15,16)85(134)111-46-53(114)43-64(111)78(127)109-90(17,20-2)70(119)56-33-34-57(97-56)72(121)99-61(71(120)95-45-67(117)118)41-51-28-23-22-24-29-51/h22-26,28-31,44,47-49,53,56-64,68-69,94,97,112,114H,19-21,27,32-43,45-46H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,120)(H,96,113)(H,98,126)(H,99,121)(H,100,132)(H,101,130)(H,102,128)(H,103,131)(H,104,123)(H,105,122)(H,106,124)(H,107,129)(H,108,125)(H,109,127)(H,117,118)
InChIKeyAYPVXVNRUYEYPR-UHFFFAOYSA-N
XLogP-2.64
TPSA656.85 Ų
H-Bond Donors21
H-Bond Acceptors23
Rotatable Bonds49
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.22
LogP ≤ 5-2.64
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1023

Analyze 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[1-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 21129163
(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
CID 170988504
(2S)-2-[[(2S,4R)-1-[2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
CID 163064775
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[(2S)-4-hydroxy-2-[[1-[(2S)-2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
CID 101094340
2-[[1-[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
CID 21129162
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoic acid
CID 163105710
(2S)-2-[[(2S,4R)-1-[2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
CID 164615792
2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
CID 10057371
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanediamide
CID 177390851
2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 11766251
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pentanediamide
CID 171348846
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 175920145

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 74217518) is 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(CC)C(=O)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)N1)C(C)O.
What is the InChIKey of 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is AYPVXVNRUYEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H138N20O23/c1-19-48(6)68(103-82(131)87(11,12)104-74(123)59(36-38-66(93)116)100-83(132)91(18,21-3)108-76(125)62(96-50(8)113)42-52-44-94-55-31-26-25-30-54(52)55)79(128)102-69(49(7)112)80(129)107-86(9,10)81(130)101-60(40-47(4)5)75(124)106-88(13,14)84(133)110-39-27-32-63(110)77(126)98-58(35-37-65(92)115)73(122)105-89(15,16)85(134)111-46-53(114)43-64(111)78(127)109-90(17,20-2)70(119)56-33-34-57(97-56)72(121)99-61(71(120)95-45-67(117)118)41-51-28-23-22-24-29-51/h22-26,28-31,44,47-49,53,56-64,68-69,94,97,112,114H,19-21,27,32-43,45-46H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,120)(H,96,113)(H,98,126)(H,99,121)(H,100,132)(H,101,130)(H,102,128)(H,103,131)(H,104,123)(H,105,122)(H,106,124)(H,107,129)(H,108,125)(H,109,127)(H,117,118).
What are the key properties of 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 1880.22 g/mol, XLogP of -2.64, 49 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 74217518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).