5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C18H27N7O8 — CID 18494772

IUPAC5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H27N7O8/c19-10(5-9-6-21-8-23-9)16(30)25-11(2-4-15(28)29)17(31)22-7-14(27)24-12(18(32)33)1-3-13(20)26/h6,8,10-12H,1-5,7,19H2,(H2,20,26)(H,21,23)(H,22,31)(H,24,27)(H,25,30)(H,28,29)(H,32,33)
InChIKeyBVPQAZSMDSTMNR-UHFFFAOYSA-N
MW469.46 g/mol
LogP-3.42
Rot. Bonds15

About 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18494772) has the molecular formula C18H27N7O8 and a molecular weight of 469.46 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID18494772
Molecular FormulaC18H27N7O8
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H27N7O8/c19-10(5-9-6-21-8-23-9)16(30)25-11(2-4-15(28)29)17(31)22-7-14(27)24-12(18(32)33)1-3-13(20)26/h6,8,10-12H,1-5,7,19H2,(H2,20,26)(H,21,23)(H,22,31)(H,24,27)(H,25,30)(H,28,29)(H,32,33)
InChIKeyBVPQAZSMDSTMNR-UHFFFAOYSA-N
XLogP-3.42
TPSA259.69 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 5-3.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]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]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
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480103
2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18221341
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 145455815
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18495591
2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18495071
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18495534
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
(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
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18494335
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 145455782

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18494772) is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is BVPQAZSMDSTMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O8/c19-10(5-9-6-21-8-23-9)16(30)25-11(2-4-15(28)29)17(31)22-7-14(27)24-12(18(32)33)1-3-13(20)26/h6,8,10-12H,1-5,7,19H2,(H2,20,26)(H,21,23)(H,22,31)(H,24,27)(H,25,30)(H,28,29)(H,32,33).
What are the key properties of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 469.46 g/mol, XLogP of -3.42, 15 rotatable bonds, 8 hydrogen bond donors, and 8 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]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).