2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid

C22H29N7O7 — CID 18499933

IUPAC2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C22H29N7O7/c23-15(8-13-9-25-11-27-13)20(34)29-17(7-12-1-3-14(30)4-2-12)22(36)28-16(5-6-18(24)31)21(35)26-10-19(32)33/h1-4,9,11,15-17,30H,5-8,10,23H2,(H2,24,31)(H,25,27)(H,26,35)(H,28,36)(H,29,34)(H,32,33)
InChIKeyBAXLKTXLGAZPNZ-UHFFFAOYSA-N
MW503.52 g/mol
LogP-2.34
Rot. Bonds14

About 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid

2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 18499933) has the molecular formula C22H29N7O7 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
PubChem CID18499933
Molecular FormulaC22H29N7O7
Molecular Weight503.52 g/mol
Exact Mass503.21
IUPAC Name2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C22H29N7O7/c23-15(8-13-9-25-11-27-13)20(34)29-17(7-12-1-3-14(30)4-2-12)22(36)28-16(5-6-18(24)31)21(35)26-10-19(32)33/h1-4,9,11,15-17,30H,5-8,10,23H2,(H2,24,31)(H,25,27)(H,26,35)(H,28,36)(H,29,34)(H,32,33)
InChIKeyBAXLKTXLGAZPNZ-UHFFFAOYSA-N
XLogP-2.34
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 5-2.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 19952565
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175735279
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145455828
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18499929
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18495391
2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18221341
3-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18495104
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498744
2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 19950973
2-[[5-amino-2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19952526
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18492997
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18494356

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 18499933) is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid is NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The InChIKey is BAXLKTXLGAZPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O7/c23-15(8-13-9-25-11-27-13)20(34)29-17(7-12-1-3-14(30)4-2-12)22(36)28-16(5-6-18(24)31)21(35)26-10-19(32)33/h1-4,9,11,15-17,30H,5-8,10,23H2,(H2,24,31)(H,25,27)(H,26,35)(H,28,36)(H,29,34)(H,32,33).
What are the key properties of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 503.52 g/mol, XLogP of -2.34, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 18499933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).