5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C19H31N7O6 — CID 18495611

IUPAC5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H31N7O6/c1-3-10(2)16(18(30)25-13(19(31)32)4-5-14(21)27)26-15(28)8-23-17(29)12(20)6-11-7-22-9-24-11/h7,9-10,12-13,16H,3-6,8,20H2,1-2H3,(H2,21,27)(H,22,24)(H,23,29)(H,25,30)(H,26,28)(H,31,32)
InChIKeyDUAYSQMFVWHTQX-UHFFFAOYSA-N
MW453.50 g/mol
LogP-2.24
Rot. Bonds14

About 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18495611) has the molecular formula C19H31N7O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID18495611
Molecular FormulaC19H31N7O6
Molecular Weight453.50 g/mol
Exact Mass453.23
IUPAC Name5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H31N7O6/c1-3-10(2)16(18(30)25-13(19(31)32)4-5-14(21)27)26-15(28)8-23-17(29)12(20)6-11-7-22-9-24-11/h7,9-10,12-13,16H,3-6,8,20H2,1-2H3,(H2,21,27)(H,22,24)(H,23,29)(H,25,30)(H,26,28)(H,31,32)
InChIKeyDUAYSQMFVWHTQX-UHFFFAOYSA-N
XLogP-2.24
TPSA222.39 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 5-2.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18495209
3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249485
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18294372
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18494772
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 18495171
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18494375
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18496371
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18495195
4-amino-5-[[5-amino-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265024
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18495355
5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid
CID 18492636
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145455877

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18495611) is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is DUAYSQMFVWHTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O6/c1-3-10(2)16(18(30)25-13(19(31)32)4-5-14(21)27)26-15(28)8-23-17(29)12(20)6-11-7-22-9-24-11/h7,9-10,12-13,16H,3-6,8,20H2,1-2H3,(H2,21,27)(H,22,24)(H,23,29)(H,25,30)(H,26,28)(H,31,32).
What are the key properties of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 453.50 g/mol, XLogP of -2.24, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18495611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).