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

C27H30N4O4 — CID 163231632

IUPAC5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCC(=O)NC[C@H](NC(C)=O)C(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C27H30N4O4/c1-16-12-13-21(31-27(35)25(30-19(4)33)15-28-18(3)32)14-24(16)26(34)29-17(2)22-11-7-9-20-8-5-6-10-23(20)22/h5-14,17,25H,15H2,1-4H3,(H,28,32)(H,29,34)(H,30,33)(H,31,35)/t17-,25+/m1/s1
InChIKeyQOWLPXZGHFCEOU-NSYGIPOTSA-N
MW474.56 g/mol
LogP3.22
Rot. Bonds8

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

5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 163231632) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

Compound Name5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
PubChem CID163231632
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCC(=O)NC[C@H](NC(C)=O)C(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C27H30N4O4/c1-16-12-13-21(31-27(35)25(30-19(4)33)15-28-18(3)32)14-24(16)26(34)29-17(2)22-11-7-9-20-8-5-6-10-23(20)22/h5-14,17,25H,15H2,1-4H3,(H,28,32)(H,29,34)(H,30,33)(H,31,35)/t17-,25+/m1/s1
InChIKeyQOWLPXZGHFCEOU-NSYGIPOTSA-N
XLogP3.22
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 163231879
5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231801
5-(benzylcarbamoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231845
5-[[(2S)-2-amino-3-(methanesulfonamido)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231684
5-[(5-amino-4-methylthiophen-2-yl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231572
5-(4-aminobutanoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231625
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231662
5-[(5-aminothiophen-2-yl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231797
5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231513
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175710928

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The IUPAC name of 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (CID 163231632) is 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.
What is the SMILES notation for 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The canonical SMILES for 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is CC(=O)NC[C@H](NC(C)=O)C(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1.
What is the InChIKey of 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The InChIKey is QOWLPXZGHFCEOU-NSYGIPOTSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-16-12-13-21(31-27(35)25(30-19(4)33)15-28-18(3)32)14-24(16)26(34)29-17(2)22-11-7-9-20-8-5-6-10-23(20)22/h5-14,17,25H,15H2,1-4H3,(H,28,32)(H,29,34)(H,30,33)(H,31,35)/t17-,25+/m1/s1.
What are the key properties of 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2,3-diacetamidopropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 163231632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).