2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

C40H56N10O8 — CID 21155753

IUPAC2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(C)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C40H56N10O8/c1-6-24(4)34(45-25(5)51)38(55)48-31(18-28-20-42-22-44-28)39(56)50-14-10-13-33(50)37(54)47-29(16-26-11-8-7-9-12-26)35(52)46-30(17-27-19-41-21-43-27)36(53)49-32(40(57)58)15-23(2)3/h7-9,11-12,19-24,29-34H,6,10,13-18H2,1-5H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)
InChIKeyVAXNNAWRUUURAV-UHFFFAOYSA-N
MW804.95 g/mol
LogP0.77
Rot. Bonds21

About 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 21155753) has the molecular formula C40H56N10O8 and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID21155753
Molecular FormulaC40H56N10O8
Molecular Weight804.95 g/mol
Exact Mass804.43
IUPAC Name2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(C)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C40H56N10O8/c1-6-24(4)34(45-25(5)51)38(55)48-31(18-28-20-42-22-44-28)39(56)50-14-10-13-33(50)37(54)47-29(16-26-11-8-7-9-12-26)35(52)46-30(17-27-19-41-21-43-27)36(53)49-32(40(57)58)15-23(2)3/h7-9,11-12,19-24,29-34H,6,10,13-18H2,1-5H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)
InChIKeyVAXNNAWRUUURAV-UHFFFAOYSA-N
XLogP0.77
TPSA260.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 50.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 71361890
2-[[2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22906219
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70452587
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297265
6-amino-2-[[3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-[[3-(1H-imidazol-5-yl)-2-[[2-[[1-[3-(1H-imidazol-5-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid
CID 23323289
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238303
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 172677508
2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 21155752
(3R)-3-acetamido-4-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 138107507
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 50902296
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 59029898
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25230219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (CID 21155753) is 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(C)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is VAXNNAWRUUURAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N10O8/c1-6-24(4)34(45-25(5)51)38(55)48-31(18-28-20-42-22-44-28)39(56)50-14-10-13-33(50)37(54)47-29(16-26-11-8-7-9-12-26)35(52)46-30(17-27-19-41-21-43-27)36(53)49-32(40(57)58)15-23(2)3/h7-9,11-12,19-24,29-34H,6,10,13-18H2,1-5H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58).
What are the key properties of 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 804.95 g/mol, XLogP of 0.77, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 21155753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).