5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

C25H29N3O3 — CID 163231801

IUPAC5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCc1ccc(NC(=O)[C@H](CO)N(C)C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C25H29N3O3/c1-16-12-13-19(27-25(31)23(15-29)28(3)4)14-22(16)24(30)26-17(2)20-11-7-9-18-8-5-6-10-21(18)20/h5-14,17,23,29H,15H2,1-4H3,(H,26,30)(H,27,31)/t17-,23+/m1/s1
InChIKeyJAAGJSLUKKFUGD-HXOBKFHXSA-N
MW419.53 g/mol
LogP3.50
Rot. Bonds7

About 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 163231801) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

Compound Name5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
PubChem CID163231801
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCc1ccc(NC(=O)[C@H](CO)N(C)C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C25H29N3O3/c1-16-12-13-19(27-25(31)23(15-29)28(3)4)14-22(16)24(30)26-17(2)20-11-7-9-18-8-5-6-10-21(18)20/h5-14,17,23,29H,15H2,1-4H3,(H,26,30)(H,27,31)/t17-,23+/m1/s1
InChIKeyJAAGJSLUKKFUGD-HXOBKFHXSA-N
XLogP3.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The IUPAC name of 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (CID 163231801) is 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.
What is the SMILES notation for 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The canonical SMILES for 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is Cc1ccc(NC(=O)[C@H](CO)N(C)C)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The InChIKey is JAAGJSLUKKFUGD-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-12-13-19(27-25(31)23(15-29)28(3)4)14-22(16)24(30)26-17(2)20-11-7-9-18-8-5-6-10-21(18)20/h5-14,17,23,29H,15H2,1-4H3,(H,26,30)(H,27,31)/t17-,23+/m1/s1.
What are the key properties of 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 163231801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).