(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

C30H38N4O3S — CID 10649999

IUPAC(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
SMILESCNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C30H38N4O3S/c1-30(2,31)16-8-13-27(35)33(4)26(19-21-14-15-22-10-6-7-11-23(22)18-21)29(37)34(5)25(28(36)32-3)20-24-12-9-17-38-24/h6-15,17-18,25-26H,16,19-20,31H2,1-5H3,(H,32,36)/b13-8+/t25-,26-/m1/s1
InChIKeyNHBJGAPSMJFRON-YCGZWQSFSA-N
MW534.73 g/mol
LogP3.77
Rot. Bonds11

About (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

(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 (PubChem CID 10649999) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10649999
Molecular FormulaC30H38N4O3S
Molecular Weight534.73 g/mol
Exact Mass534.27
IUPAC Name(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
SMILESCNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C30H38N4O3S/c1-30(2,31)16-8-13-27(35)33(4)26(19-21-14-15-22-10-6-7-11-23(22)18-21)29(37)34(5)25(28(36)32-3)20-24-12-9-17-38-24/h6-15,17-18,25-26H,16,19-20,31H2,1-5H3,(H,32,36)/b13-8+/t25-,26-/m1/s1
InChIKeyNHBJGAPSMJFRON-YCGZWQSFSA-N
XLogP3.77
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(S)-2-amino-N-((S)-1-cyano-2-(naphthalen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883429
(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-[(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
(E)-4-({(R)-2-biphenyl-4-yl-1-[methyl-(2-thiophen-2-yl-ethyl)-carbamoyl]-ethyl}-methyl-carbamoyl)-1,1-dimethyl-but-3-enyl-ammonium
CID 10791616
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 44459475
2-(4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3873033
H-Lys-D-1Nal-Phe-D-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-Leu-Leu-NH2
CID 71460659
N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 118722748
N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 118722762
propionyl-2Nal-2Thi-Lys-NHbenzhydryl
CID 145963241

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)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-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The InChIKey is NHBJGAPSMJFRON-YCGZWQSFSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-30(2,31)16-8-13-27(35)33(4)26(19-21-14-15-22-10-6-7-11-23(22)18-21)29(37)34(5)25(28(36)32-3)20-24-12-9-17-38-24/h6-15,17-18,25-26H,16,19-20,31H2,1-5H3,(H,32,36)/b13-8+/t25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.73 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10649999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).