4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C24H32N6O9 — CID 18747460

IUPAC4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C24H32N6O9/c1-12(31)20(25)23(37)28-16(6-7-19(33)34)21(35)29-17(8-13-2-4-15(32)5-3-13)22(36)30-18(24(38)39)9-14-10-26-11-27-14/h2-5,10-12,16-18,20,31-32H,6-9,25H2,1H3,(H,26,27)(H,28,37)(H,29,35)(H,30,36)(H,33,34)(H,38,39)
InChIKeyKLVCWVVCBDXVBK-UHFFFAOYSA-N
MW548.55 g/mol
LogP-1.99
Rot. Bonds15

About 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18747460) has the molecular formula C24H32N6O9 and a molecular weight of 548.55 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18747460
Molecular FormulaC24H32N6O9
Molecular Weight548.55 g/mol
Exact Mass548.22
IUPAC Name4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C24H32N6O9/c1-12(31)20(25)23(37)28-16(6-7-19(33)34)21(35)29-17(8-13-2-4-15(32)5-3-13)22(36)30-18(24(38)39)9-14-10-26-11-27-14/h2-5,10-12,16-18,20,31-32H,6-9,25H2,1H3,(H,26,27)(H,28,37)(H,29,35)(H,30,36)(H,33,34)(H,38,39)
InChIKeyKLVCWVVCBDXVBK-UHFFFAOYSA-N
XLogP-1.99
TPSA257.06 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 5-1.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18747201
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 175787186
4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264619
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18750452
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248677
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19941432
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18747457
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18750415
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236123
5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654251
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696960
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18746411

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18747460) is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KLVCWVVCBDXVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O9/c1-12(31)20(25)23(37)28-16(6-7-19(33)34)21(35)29-17(8-13-2-4-15(32)5-3-13)22(36)30-18(24(38)39)9-14-10-26-11-27-14/h2-5,10-12,16-18,20,31-32H,6-9,25H2,1H3,(H,26,27)(H,28,37)(H,29,35)(H,30,36)(H,33,34)(H,38,39).
What are the key properties of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 548.55 g/mol, XLogP of -1.99, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18747460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).