(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid

C25H40N6O4 — CID 59408693

IUPAC(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid
SMILESCC(=O)CCCCCCC(=O)N[C@@H](CCCCN(Cc1nccn1C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C25H40N6O4/c1-20(32)10-6-4-5-7-12-24(33)28-21(25(34)35)11-8-9-15-31(18-22-26-13-16-29(22)2)19-23-27-14-17-30(23)3/h13-14,16-17,21H,4-12,15,18-19H2,1-3H3,(H,28,33)(H,34,35)/t21-/m0/s1
InChIKeyLKNYXEVCCMJXJO-NRFANRHFSA-N
MW488.63 g/mol
LogP2.83
Rot. Bonds18

About (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid

(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid (PubChem CID 59408693) has the molecular formula C25H40N6O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid
PubChem CID59408693
Molecular FormulaC25H40N6O4
Molecular Weight488.63 g/mol
Exact Mass488.31
IUPAC Name(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid
SMILESCC(=O)CCCCCCC(=O)N[C@@H](CCCCN(Cc1nccn1C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C25H40N6O4/c1-20(32)10-6-4-5-7-12-24(33)28-21(25(34)35)11-8-9-15-31(18-22-26-13-16-29(22)2)19-23-27-14-17-30(23)3/h13-14,16-17,21H,4-12,15,18-19H2,1-3H3,(H,28,33)(H,34,35)/t21-/m0/s1
InChIKeyLKNYXEVCCMJXJO-NRFANRHFSA-N
XLogP2.83
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid (CID 59408693) is (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid is CC(=O)CCCCCCC(=O)N[C@@H](CCCCN(Cc1nccn1C)Cc1nccn1C)C(=O)O.
What is the InChIKey of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid?
The InChIKey is LKNYXEVCCMJXJO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H40N6O4/c1-20(32)10-6-4-5-7-12-24(33)28-21(25(34)35)11-8-9-15-31(18-22-26-13-16-29(22)2)19-23-27-14-17-30(23)3/h13-14,16-17,21H,4-12,15,18-19H2,1-3H3,(H,28,33)(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid?
(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid has a molecular weight of 488.63 g/mol, XLogP of 2.83, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-(8-oxononanoylamino)hexanoic acid is sourced from PubChem (CID 59408693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).