2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide

C30H35N3O — CID 91408191

IUPAC2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide
SMILES[H]/N=C(\C)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)C(=C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35N3O/c1-20(23-15-17-26(18-16-23)30(3,4)5)28(32)29(34)33-27(21(2)31)19-22-11-13-25(14-12-22)24-9-7-6-8-10-24/h6-18,27-28,31H,1,19,32H2,2-5H3,(H,33,34)/b31-21+
InChIKeyAWTVSXXTRAQKHH-NJZRLIGZSA-N
MW453.63 g/mol
LogP5.76
Rot. Bonds8

About 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide

2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide (PubChem CID 91408191) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide.

Molecular Properties

Compound Name2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide
PubChem CID91408191
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide
SMILES[H]/N=C(\C)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)C(=C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35N3O/c1-20(23-15-17-26(18-16-23)30(3,4)5)28(32)29(34)33-27(21(2)31)19-22-11-13-25(14-12-22)24-9-7-6-8-10-24/h6-18,27-28,31H,1,19,32H2,2-5H3,(H,33,34)/b31-21+
InChIKeyAWTVSXXTRAQKHH-NJZRLIGZSA-N
XLogP5.76
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide
CID 90738442
2-amino-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]-3-thiophen-2-ylpropanamide
CID 91110780
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 123994531
(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
CID 167312432
3-(4-tert-butylphenyl)-2,2-dimethyl-1-(4-phenylphenyl)propan-1-one
CID 100928850
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
(2S)-2-acetamido-N-[2-(4-tert-butylphenyl)ethyl]-3-phenylpropanamide
CID 167860964
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
CID 170185772
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide?
The IUPAC name of 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide (CID 91408191) is 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide.
What is the SMILES notation for 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide?
The canonical SMILES for 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide is [H]/N=C(\C)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)C(=C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide?
The InChIKey is AWTVSXXTRAQKHH-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H35N3O/c1-20(23-15-17-26(18-16-23)30(3,4)5)28(32)29(34)33-27(21(2)31)19-22-11-13-25(14-12-22)24-9-7-6-8-10-24/h6-18,27-28,31H,1,19,32H2,2-5H3,(H,33,34)/b31-21+.
What are the key properties of 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide?
2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide has a molecular weight of 453.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-tert-butylphenyl)-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]but-3-enamide is sourced from PubChem (CID 91408191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).