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

C21H33N7O8 — CID 18495209

IUPAC2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C21H33N7O8/c1-3-10(2)17(20(34)27-14(21(35)36)7-16(30)31)28-19(33)13(4-5-15(23)29)26-18(32)12(22)6-11-8-24-9-25-11/h8-10,12-14,17H,3-7,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)
InChIKeyPYLRKJUHSVOESL-UHFFFAOYSA-N
MW511.54 g/mol
LogP-2.40
Rot. Bonds16

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 18495209) has the molecular formula C21H33N7O8 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
PubChem CID18495209
Molecular FormulaC21H33N7O8
Molecular Weight511.54 g/mol
Exact Mass511.24
IUPAC Name2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C21H33N7O8/c1-3-10(2)17(20(34)27-14(21(35)36)7-16(30)31)28-19(33)13(4-5-15(23)29)26-18(32)12(22)6-11-8-24-9-25-11/h8-10,12-14,17H,3-7,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)
InChIKeyPYLRKJUHSVOESL-UHFFFAOYSA-N
XLogP-2.40
TPSA259.69 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 5-2.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221394
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145455869
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
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 145455813
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
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-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18257069
2-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18495035
4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18495348
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18496746
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18495229
5-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18493955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 18495209) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The InChIKey is PYLRKJUHSVOESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O8/c1-3-10(2)17(20(34)27-14(21(35)36)7-16(30)31)28-19(33)13(4-5-15(23)29)26-18(32)12(22)6-11-8-24-9-25-11/h8-10,12-14,17H,3-7,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 511.54 g/mol, XLogP of -2.40, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18495209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).