(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

C30H37N3O2S — CID 10791616

IUPAC(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
SMILESCN(CCc1cccs1)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C30H37N3O2S/c1-30(2,31)19-8-13-28(34)33(4)27(29(35)32(3)20-18-26-12-9-21-36-26)22-23-14-16-25(17-15-23)24-10-6-5-7-11-24/h5-17,21,27H,18-20,22,31H2,1-4H3/b13-8+/t27-/m1/s1
InChIKeyXYTIFQRQPIRQKL-LNFHGXOESA-N
MW503.71 g/mol
LogP5.17
Rot. Bonds11

About (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (PubChem CID 10791616) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
PubChem CID10791616
Molecular FormulaC30H37N3O2S
Molecular Weight503.71 g/mol
Exact Mass503.26
IUPAC Name(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
SMILESCN(CCc1cccs1)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C30H37N3O2S/c1-30(2,31)19-8-13-28(34)33(4)27(29(35)32(3)20-18-26-12-9-21-36-26)22-23-14-16-25(17-15-23)24-10-6-5-7-11-24/h5-17,21,27H,18-20,22,31H2,1-4H3/b13-8+/t27-/m1/s1
InChIKeyXYTIFQRQPIRQKL-LNFHGXOESA-N
XLogP5.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(R)-N,5-dimethyl-N-(1-(methyl(2-(thiophen-2-yl)ethyl)amino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-5-(methylamino)hex-2-enamide
CID 10345516
4-[(3R)-3-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}butyl]benzamide
CID 23647084
Proline scaffold, 28
CID 42618125
N-(2-{[2-(4-methylphenyl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide
CID 5127938
N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 18107541
(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 10507433
(R)-5-amino-N,5-dimethyl-N-(1-(methyl(2-(thiophen-2-yl)ethyl)amino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)hex-2-enamide
CID 10600702
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 10649999
(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 10721075
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(2-thienyl)phenyl]ethane-1,2-dione
CID 44191363
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-thienyl)phenyl]ethane-1,2-dione
CID 44191532
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44214766

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?
The IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (CID 10791616) is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide.
What is the SMILES notation for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?
The canonical SMILES for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is CN(CCc1cccs1)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?
The InChIKey is XYTIFQRQPIRQKL-LNFHGXOESA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-30(2,31)19-8-13-28(34)33(4)27(29(35)32(3)20-18-26-12-9-21-36-26)22-23-14-16-25(17-15-23)24-10-6-5-7-11-24/h5-17,21,27H,18-20,22,31H2,1-4H3/b13-8+/t27-/m1/s1.
What are the key properties of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide has a molecular weight of 503.71 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is sourced from PubChem (CID 10791616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).