(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C30H54N6O5 — CID 10231864

IUPAC(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26-/m0/s1
InChIKeyBYUQATUKPXLFLZ-UIOOFZCWSA-N
MW578.80 g/mol
LogP3.73
Rot. Bonds26

About (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 10231864) has the molecular formula C30H54N6O5 and a molecular weight of 578.80 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
PubChem CID10231864
Molecular FormulaC30H54N6O5
Molecular Weight578.80 g/mol
Exact Mass578.42
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26-/m0/s1
InChIKeyBYUQATUKPXLFLZ-UIOOFZCWSA-N
XLogP3.73
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 10231864) is (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
The InChIKey is BYUQATUKPXLFLZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 578.80 g/mol, XLogP of 3.73, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 10231864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).