3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

C45H66N12O17 — CID 19856951

IUPAC3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)O)C(C)C)C(C)O
InChIInChI=1S/C45H66N12O17/c1-19(2)33(47)42(70)56-35(21(5)58)44(72)53-25(12-23-10-8-7-9-11-23)40(68)55-34(20(3)4)43(71)54-28(15-31(61)62)39(67)51-27(14-30(46)60)38(66)50-26(13-24-17-48-18-49-24)37(65)52-29(16-32(63)64)41(69)57-36(22(6)59)45(73)74/h7-11,17-22,25-29,33-36,58-59H,12-16,47H2,1-6H3,(H2,46,60)(H,48,49)(H,50,66)(H,51,67)(H,52,65)(H,53,72)(H,54,71)(H,55,68)(H,56,70)(H,57,69)(H,61,62)(H,63,64)(H,73,74)
InChIKeyLUQKVCSINCOGRS-UHFFFAOYSA-N
MW1047.09 g/mol
LogP-5.62
Rot. Bonds31

About 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 19856951) has the molecular formula C45H66N12O17 and a molecular weight of 1047.09 g/mol. Its IUPAC name is 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
PubChem CID19856951
Molecular FormulaC45H66N12O17
Molecular Weight1047.09 g/mol
Exact Mass1046.47
IUPAC Name3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)O)C(C)C)C(C)O
InChIInChI=1S/C45H66N12O17/c1-19(2)33(47)42(70)56-35(21(5)58)44(72)53-25(12-23-10-8-7-9-11-23)40(68)55-34(20(3)4)43(71)54-28(15-31(61)62)39(67)51-27(14-30(46)60)38(66)50-26(13-24-17-48-18-49-24)37(65)52-29(16-32(63)64)41(69)57-36(22(6)59)45(73)74/h7-11,17-22,25-29,33-36,58-59H,12-16,47H2,1-6H3,(H2,46,60)(H,48,49)(H,50,66)(H,51,67)(H,52,65)(H,53,72)(H,54,71)(H,55,68)(H,56,70)(H,57,69)(H,61,62)(H,63,64)(H,73,74)
InChIKeyLUQKVCSINCOGRS-UHFFFAOYSA-N
XLogP-5.62
TPSA482.95 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.09
LogP ≤ 5-5.62
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 71699518
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18748571
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748625
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657650
(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 71350651
(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 175831969
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18748628
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18499065
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249753
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 145455941
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 19941818
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18480233

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (CID 19856951) is 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is CC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)O)C(C)C)C(C)O.
What is the InChIKey of 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The InChIKey is LUQKVCSINCOGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N12O17/c1-19(2)33(47)42(70)56-35(21(5)58)44(72)53-25(12-23-10-8-7-9-11-23)40(68)55-34(20(3)4)43(71)54-28(15-31(61)62)39(67)51-27(14-30(46)60)38(66)50-26(13-24-17-48-18-49-24)37(65)52-29(16-32(63)64)41(69)57-36(22(6)59)45(73)74/h7-11,17-22,25-29,33-36,58-59H,12-16,47H2,1-6H3,(H2,46,60)(H,48,49)(H,50,66)(H,51,67)(H,52,65)(H,53,72)(H,54,71)(H,55,68)(H,56,70)(H,57,69)(H,61,62)(H,63,64)(H,73,74).
What are the key properties of 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid has a molecular weight of 1047.09 g/mol, XLogP of -5.62, 31 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 19856951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).