(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide

C28H46N8O4 — CID 122211207

IUPAC(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Cc1cnc[nH]1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C28H46N8O4/c1-19(2)25(35-23(37)13-21-15-29-17-33-21)27(39)31-11-9-7-5-6-8-10-12-32-28(40)26(20(3)4)36-24(38)14-22-16-30-18-34-22/h15-20,25-26H,5-14H2,1-4H3,(H,29,33)(H,30,34)(H,31,39)(H,32,40)(H,35,37)(H,36,38)/t25-,26-/m0/s1
InChIKeyPUJMZSIXFBGWCC-UIOOFZCWSA-N
MW558.73 g/mol
LogP1.77
Rot. Bonds19

About (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide

(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide (PubChem CID 122211207) has the molecular formula C28H46N8O4 and a molecular weight of 558.73 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
PubChem CID122211207
Molecular FormulaC28H46N8O4
Molecular Weight558.73 g/mol
Exact Mass558.36
IUPAC Name(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Cc1cnc[nH]1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C28H46N8O4/c1-19(2)25(35-23(37)13-21-15-29-17-33-21)27(39)31-11-9-7-5-6-8-10-12-32-28(40)26(20(3)4)36-24(38)14-22-16-30-18-34-22/h15-20,25-26H,5-14H2,1-4H3,(H,29,33)(H,30,34)(H,31,39)(H,32,40)(H,35,37)(H,36,38)/t25-,26-/m0/s1
InChIKeyPUJMZSIXFBGWCC-UIOOFZCWSA-N
XLogP1.77
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 51.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-2-(1H-imidazol-5-yl)acetamide
CID 110684062
2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 175905805
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
N-[1-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422539
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
2-(1H-imidazol-5-ylmethylamino)-N,3-dimethylbutanamide
CID 115747411
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
CID 67571460
4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
N-ethyl-2-(1H-imidazol-5-yl)acetamide;sulfanylidenephosphane
CID 91572909
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide (CID 122211207) is (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide is CC(C)[C@H](NC(=O)Cc1cnc[nH]1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1cnc[nH]1)C(C)C.
What is the InChIKey of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
The InChIKey is PUJMZSIXFBGWCC-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H46N8O4/c1-19(2)25(35-23(37)13-21-15-29-17-33-21)27(39)31-11-9-7-5-6-8-10-12-32-28(40)26(20(3)4)36-24(38)14-22-16-30-18-34-22/h15-20,25-26H,5-14H2,1-4H3,(H,29,33)(H,30,34)(H,31,39)(H,32,40)(H,35,37)(H,36,38)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide has a molecular weight of 558.73 g/mol, XLogP of 1.77, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide is sourced from PubChem (CID 122211207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).