N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C22H26N2O2 — CID 9369295

IUPACN-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CCC2)C(C)C
InChIInChI=1S/C22H26N2O2/c1-14(2)20(24-21(25)19-10-5-4-7-15(19)3)22(26)23-18-12-11-16-8-6-9-17(16)13-18/h4-5,7,10-14,20H,6,8-9H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyQKXOZGGURTYPOJ-FQEVSTJZSA-N
MW350.46 g/mol
LogP3.88
Rot. Bonds5

About N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 9369295) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID9369295
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CCC2)C(C)C
InChIInChI=1S/C22H26N2O2/c1-14(2)20(24-21(25)19-10-5-4-7-15(19)3)22(26)23-18-12-11-16-8-6-9-17(16)13-18/h4-5,7,10-14,20H,6,8-9H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyQKXOZGGURTYPOJ-FQEVSTJZSA-N
XLogP3.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
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N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
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CID 76851937
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3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 9369295) is N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CCC2)C(C)C.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is QKXOZGGURTYPOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-14(2)20(24-21(25)19-10-5-4-7-15(19)3)22(26)23-18-12-11-16-8-6-9-17(16)13-18/h4-5,7,10-14,20H,6,8-9H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 350.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 9369295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).