3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C24H31N7O8 — CID 18249830

IUPAC3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H31N7O8/c25-15(10-20(33)34)21(35)30-17(9-14-11-27-12-28-14)23(37)29-16(6-7-19(26)32)22(36)31-18(24(38)39)8-13-4-2-1-3-5-13/h1-5,11-12,15-18H,6-10,25H2,(H2,26,32)(H,27,28)(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39)
InChIKeyAHJYYOFSBBMNQK-UHFFFAOYSA-N
MW545.55 g/mol
LogP-2.20
Rot. Bonds16

About 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18249830) has the molecular formula C24H31N7O8 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18249830
Molecular FormulaC24H31N7O8
Molecular Weight545.55 g/mol
Exact Mass545.22
IUPAC Name3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H31N7O8/c25-15(10-20(33)34)21(35)30-17(9-14-11-27-12-28-14)23(37)29-16(6-7-19(26)32)22(36)31-18(24(38)39)8-13-4-2-1-3-5-13/h1-5,11-12,15-18H,6-10,25H2,(H2,26,32)(H,27,28)(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39)
InChIKeyAHJYYOFSBBMNQK-UHFFFAOYSA-N
XLogP-2.20
TPSA259.69 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 5-2.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18479335
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18248767
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455089
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18480219
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18742468
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235140
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18307578
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18250063
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657313
3-amino-4-[[5-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249061
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
4-amino-5-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697830

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18249830) is 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AHJYYOFSBBMNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O8/c25-15(10-20(33)34)21(35)30-17(9-14-11-27-12-28-14)23(37)29-16(6-7-19(26)32)22(36)31-18(24(38)39)8-13-4-2-1-3-5-13/h1-5,11-12,15-18H,6-10,25H2,(H2,26,32)(H,27,28)(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39).
What are the key properties of 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 545.55 g/mol, XLogP of -2.20, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).