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

C18H24N8O7 — CID 18495968

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N8O7/c19-11(1-9-4-20-7-23-9)16(30)26-12(2-10-5-21-8-24-10)17(31)22-6-14(27)25-13(18(32)33)3-15(28)29/h4-5,7-8,11-13H,1-3,6,19H2,(H,20,23)(H,21,24)(H,22,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33)
InChIKeyMKVBCPOIOBRJBJ-UHFFFAOYSA-N
MW464.44 g/mol
LogP-3.11
Rot. Bonds13

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18495968) has the molecular formula C18H24N8O7 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID18495968
Molecular FormulaC18H24N8O7
Molecular Weight464.44 g/mol
Exact Mass464.18
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N8O7/c19-11(1-9-4-20-7-23-9)16(30)26-12(2-10-5-21-8-24-10)17(31)22-6-14(27)25-13(18(32)33)3-15(28)29/h4-5,7-8,11-13H,1-3,6,19H2,(H,20,23)(H,21,24)(H,22,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33)
InChIKeyMKVBCPOIOBRJBJ-UHFFFAOYSA-N
XLogP-3.11
TPSA245.28 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 5-3.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 15819988
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493996
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22655034
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493976
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 15296040
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18221281
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 11251091
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252637
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493981
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18493988
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-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid (CID 18495968) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is MKVBCPOIOBRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O7/c19-11(1-9-4-20-7-23-9)16(30)26-12(2-10-5-21-8-24-10)17(31)22-6-14(27)25-13(18(32)33)3-15(28)29/h4-5,7-8,11-13H,1-3,6,19H2,(H,20,23)(H,21,24)(H,22,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 464.44 g/mol, XLogP of -3.11, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18495968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).