2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid

C28H32N2O6 — CID 101339464

IUPAC2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid
SMILESCC(=O)N[C@@H](/C=C/C(C)=C/c1ccccc1Cc1ccccc1)[C@H](C)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H32N2O6/c1-19(15-23-11-7-8-12-24(23)16-22-9-5-4-6-10-22)13-14-25(29-21(3)31)20(2)28(36)30(17-26(32)33)18-27(34)35/h4-15,20,25H,16-18H2,1-3H3,(H,29,31)(H,32,33)(H,34,35)/b14-13+,19-15+/t20-,25-/m0/s1
InChIKeyMDNBBVTYNADQIL-LTZOYHKPSA-N
MW492.57 g/mol
LogP3.38
Rot. Bonds12

About 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid

2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid (PubChem CID 101339464) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid
PubChem CID101339464
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid
SMILESCC(=O)N[C@@H](/C=C/C(C)=C/c1ccccc1Cc1ccccc1)[C@H](C)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H32N2O6/c1-19(15-23-11-7-8-12-24(23)16-22-9-5-4-6-10-22)13-14-25(29-21(3)31)20(2)28(36)30(17-26(32)33)18-27(34)35/h4-15,20,25H,16-18H2,1-3H3,(H,29,31)(H,32,33)(H,34,35)/b14-13+,19-15+/t20-,25-/m0/s1
InChIKeyMDNBBVTYNADQIL-LTZOYHKPSA-N
XLogP3.38
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
CID 90738494
methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
CID 91307008
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid
CID 10366183
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
N-[(2R,3R,4S,5R)-5-hydroxy-1-oxo-3,4-bis(phenylmethoxy)hexan-2-yl]acetamide
CID 18610472
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
(3S)-3-acetamido-N-(2-benzylphenyl)-3-phenylpropanamide
CID 2555292
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193678
3-benzyl-2-hydroxybenzaldehyde
CID 22263534
2-[benzyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetic acid
CID 119196968
N-(1-phenylpropan-2-yl)acetamide;toluene
CID 157258470

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid (CID 101339464) is 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid is CC(=O)N[C@@H](/C=C/C(C)=C/c1ccccc1Cc1ccccc1)[C@H](C)C(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is MDNBBVTYNADQIL-LTZOYHKPSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-19(15-23-11-7-8-12-24(23)16-22-9-5-4-6-10-22)13-14-25(29-21(3)31)20(2)28(36)30(17-26(32)33)18-27(34)35/h4-15,20,25H,16-18H2,1-3H3,(H,29,31)(H,32,33)(H,34,35)/b14-13+,19-15+/t20-,25-/m0/s1.
What are the key properties of 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid?
2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 492.57 g/mol, XLogP of 3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 101339464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).