2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

C18H29N7O7 — CID 18305239

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H29N7O7/c19-4-2-1-3-11(20)16(29)22-8-14(26)24-12(5-10-7-21-9-23-10)17(30)25-13(18(31)32)6-15(27)28/h7,9,11-13H,1-6,8,19-20H2,(H,21,23)(H,22,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)
InChIKeyVYRIVVBMJVUEAL-UHFFFAOYSA-N
MW455.47 g/mol
LogP-2.95
Rot. Bonds15

About 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 18305239) has the molecular formula C18H29N7O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
PubChem CID18305239
Molecular FormulaC18H29N7O7
Molecular Weight455.47 g/mol
Exact Mass455.21
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H29N7O7/c19-4-2-1-3-11(20)16(29)22-8-14(26)24-12(5-10-7-21-9-23-10)17(30)25-13(18(31)32)6-15(27)28/h7,9,11-13H,1-6,8,19-20H2,(H,21,23)(H,22,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)
InChIKeyVYRIVVBMJVUEAL-UHFFFAOYSA-N
XLogP-2.95
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 5-2.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18305244
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 18479731
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 91164017
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18305616
4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303570
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18305554
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 11411381
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 25096437
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 71406854
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22655034
3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18306729
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175984495

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 18305239) is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The InChIKey is VYRIVVBMJVUEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O7/c19-4-2-1-3-11(20)16(29)22-8-14(26)24-12(5-10-7-21-9-23-10)17(30)25-13(18(31)32)6-15(27)28/h7,9,11-13H,1-6,8,19-20H2,(H,21,23)(H,22,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 455.47 g/mol, XLogP of -2.95, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18305239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).