2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide

C26H27N5O3 — CID 143157334

IUPAC2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)CNC(C)=O)cc1
InChIInChI=1S/C26H27N5O3/c1-17(32)29-16-24(33)31-23(26(34)30-22-13-11-21(12-14-22)25(27)28)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,23H,15-16H2,1H3,(H3,27,28)(H,29,32)(H,30,34)(H,31,33)
InChIKeyYISSSIYFDHJEMT-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.44
Rot. Bonds9

About 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide

2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide (PubChem CID 143157334) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
PubChem CID143157334
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)CNC(C)=O)cc1
InChIInChI=1S/C26H27N5O3/c1-17(32)29-16-24(33)31-23(26(34)30-22-13-11-21(12-14-22)25(27)28)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,23H,15-16H2,1H3,(H3,27,28)(H,29,32)(H,30,34)(H,31,33)
InChIKeyYISSSIYFDHJEMT-UHFFFAOYSA-N
XLogP2.44
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 15521687
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
4-[[2-benzamido-3-(4-phenylphenyl)propanoyl]amino]-N-hydroxybenzamide
CID 73041441
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide (CID 143157334) is 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide is [H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)CNC(C)=O)cc1.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide?
The InChIKey is YISSSIYFDHJEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17(32)29-16-24(33)31-23(26(34)30-22-13-11-21(12-14-22)25(27)28)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,23H,15-16H2,1H3,(H3,27,28)(H,29,32)(H,30,34)(H,31,33).
What are the key properties of 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide?
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide has a molecular weight of 457.53 g/mol, XLogP of 2.44, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 143157334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).