2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C51H91N13O13 — CID 22226377

IUPAC2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C.CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1cnc[nH]1)C(C)C)C(=O)O
InChIInChI=1S/C26H45N7O6.C25H46N6O7/c1-8-15(6)21(26(38)39)33-25(37)20(14(4)5)32-22(34)16(7)30-24(36)19(9-13(2)3)31-23(35)18(27)10-17-11-28-12-29-17;1-12(2)9-17(23(35)28-16(8)22(34)31-20(14(5)6)25(37)38)30-24(36)18(10-13(3)4)29-21(33)15(7)27-19(32)11-26/h11-16,18-21H,8-10,27H2,1-7H3,(H,28,29)(H,30,36)(H,31,35)(H,32,34)(H,33,37)(H,38,39);12-18,20H,9-11,26H2,1-8H3,(H,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)(H,37,38)
InChIKeyVSYCNVDUWWOATD-UHFFFAOYSA-N
MW1094.37 g/mol
LogP-0.69
Rot. Bonds32

About 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 22226377) has the molecular formula C51H91N13O13 and a molecular weight of 1094.37 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID22226377
Molecular FormulaC51H91N13O13
Molecular Weight1094.37 g/mol
Exact Mass1093.69
IUPAC Name2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C.CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1cnc[nH]1)C(C)C)C(=O)O
InChIInChI=1S/C26H45N7O6.C25H46N6O7/c1-8-15(6)21(26(38)39)33-25(37)20(14(4)5)32-22(34)16(7)30-24(36)19(9-13(2)3)31-23(35)18(27)10-17-11-28-12-29-17;1-12(2)9-17(23(35)28-16(8)22(34)31-20(14(5)6)25(37)38)30-24(36)18(10-13(3)4)29-21(33)15(7)27-19(32)11-26/h11-16,18-21H,8-10,27H2,1-7H3,(H,28,29)(H,30,36)(H,31,35)(H,32,34)(H,33,37)(H,38,39);12-18,20H,9-11,26H2,1-8H3,(H,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)(H,37,38)
InChIKeyVSYCNVDUWWOATD-UHFFFAOYSA-N
XLogP-0.69
TPSA417.22 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22226367
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 145455892
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18500424
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18500215
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18500374
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 71426703
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18498615
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 175881262
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18500421
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18497009
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 18496623
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18495844

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 22226377) is 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C.CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1cnc[nH]1)C(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is VSYCNVDUWWOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O6.C25H46N6O7/c1-8-15(6)21(26(38)39)33-25(37)20(14(4)5)32-22(34)16(7)30-24(36)19(9-13(2)3)31-23(35)18(27)10-17-11-28-12-29-17;1-12(2)9-17(23(35)28-16(8)22(34)31-20(14(5)6)25(37)38)30-24(36)18(10-13(3)4)29-21(33)15(7)27-19(32)11-26/h11-16,18-21H,8-10,27H2,1-7H3,(H,28,29)(H,30,36)(H,31,35)(H,32,34)(H,33,37)(H,38,39);12-18,20H,9-11,26H2,1-8H3,(H,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)(H,37,38).
What are the key properties of 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1094.37 g/mol, XLogP of -0.69, 32 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22226377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).