(Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide

C28H34N4O3S — CID 89380998

IUPAC(Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide
SMILESC/C=C(/C[C@@H](NC(=O)C(C)(C)N)C(=O)N[C@H](Cc1csc2ccccc12)NC=O)c1ccccc1C
InChIInChI=1S/C28H34N4O3S/c1-5-19(21-11-7-6-10-18(21)2)14-23(31-27(35)28(3,4)29)26(34)32-25(30-17-33)15-20-16-36-24-13-9-8-12-22(20)24/h5-13,16-17,23,25H,14-15,29H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b19-5-/t23-,25-/m1/s1
InChIKeyQSSSIJDLHUICIN-HFQLJPJVSA-N
MW506.67 g/mol
LogP3.66
Rot. Bonds11

About (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide

(Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide (PubChem CID 89380998) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide.

Molecular Properties

Compound Name(Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide
PubChem CID89380998
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name(Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide
SMILESC/C=C(/C[C@@H](NC(=O)C(C)(C)N)C(=O)N[C@H](Cc1csc2ccccc12)NC=O)c1ccccc1C
InChIInChI=1S/C28H34N4O3S/c1-5-19(21-11-7-6-10-18(21)2)14-23(31-27(35)28(3,4)29)26(34)32-25(30-17-33)15-20-16-36-24-13-9-8-12-22(20)24/h5-13,16-17,23,25H,14-15,29H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b19-5-/t23-,25-/m1/s1
InChIKeyQSSSIJDLHUICIN-HFQLJPJVSA-N
XLogP3.66
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2R)-1-[[(1S)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 10896048
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
(Z)-N-[(1R)-1-formamido-2-naphthalen-1-ylethyl]-4-(2-methylphenyl)hex-4-enamide
CID 89381018
(Z)-2-methyl-4-(2-methylphenyl)hex-4-enamide
CID 142370556
2-amino-2-methyl-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]propanamide
CID 71216786
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
[(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate
CID 163926997
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-1-pyrrolidin-2-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
CID 87902645
2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 10940067
2-amino-3-(1-benzothiophen-3-yl)propanal
CID 23504453
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide
CID 89381016

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide?
The IUPAC name of (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide (CID 89380998) is (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide.
What is the SMILES notation for (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide?
The canonical SMILES for (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide is C/C=C(/C[C@@H](NC(=O)C(C)(C)N)C(=O)N[C@H](Cc1csc2ccccc12)NC=O)c1ccccc1C.
What is the InChIKey of (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide?
The InChIKey is QSSSIJDLHUICIN-HFQLJPJVSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-5-19(21-11-7-6-10-18(21)2)14-23(31-27(35)28(3,4)29)26(34)32-25(30-17-33)15-20-16-36-24-13-9-8-12-22(20)24/h5-13,16-17,23,25H,14-15,29H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b19-5-/t23-,25-/m1/s1.
What are the key properties of (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide?
(Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide has a molecular weight of 506.67 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide is sourced from PubChem (CID 89380998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).