(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

C29H37N3O2S — CID 10345516

IUPAC(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1cccs1
InChIInChI=1S/C29H37N3O2S/c1-29(2,30-3)17-8-13-27(33)32(5)26(28(34)31(4)18-16-25-12-9-19-35-25)21-22-14-15-23-10-6-7-11-24(23)20-22/h6-15,19-20,26,30H,16-18,21H2,1-5H3/b13-8+/t26-/m1/s1
InChIKeyLRHAXAVCVRWWKU-PVBLUSGHSA-N
MW491.70 g/mol
LogP4.92
Rot. Bonds11

About (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (PubChem CID 10345516) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
PubChem CID10345516
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC Name(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1cccs1
InChIInChI=1S/C29H37N3O2S/c1-29(2,30-3)17-8-13-27(33)32(5)26(28(34)31(4)18-16-25-12-9-19-35-25)21-22-14-15-23-10-6-7-11-24(23)20-22/h6-15,19-20,26,30H,16-18,21H2,1-5H3/b13-8+/t26-/m1/s1
InChIKeyLRHAXAVCVRWWKU-PVBLUSGHSA-N
XLogP4.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The IUPAC name of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (CID 10345516) is (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.
What is the SMILES notation for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The canonical SMILES for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1cccs1.
What is the InChIKey of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The InChIKey is LRHAXAVCVRWWKU-PVBLUSGHSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-29(2,30-3)17-8-13-27(33)32(5)26(28(34)31(4)18-16-25-12-9-19-35-25)21-22-14-15-23-10-6-7-11-24(23)20-22/h6-15,19-20,26,30H,16-18,21H2,1-5H3/b13-8+/t26-/m1/s1.
What are the key properties of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide has a molecular weight of 491.70 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is sourced from PubChem (CID 10345516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).