benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C26H27N3O4 — CID 55939827

IUPACbenzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H27N3O4/c1-18(2)23(29-26(32)33-17-19-10-5-3-6-11-19)25(31)28-22-15-9-14-21(16-22)27-24(30)20-12-7-4-8-13-20/h3-16,18,23H,17H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyVFRAJDNGACRJAD-QHCPKHFHSA-N
MW445.52 g/mol
LogP4.83
Rot. Bonds8

About benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55939827) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55939827
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namebenzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H27N3O4/c1-18(2)23(29-26(32)33-17-19-10-5-3-6-11-19)25(31)28-22-15-9-14-21(16-22)27-24(30)20-12-7-4-8-13-20/h3-16,18,23H,17H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyVFRAJDNGACRJAD-QHCPKHFHSA-N
XLogP4.83
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
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benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate
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(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 55939827) is benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VFRAJDNGACRJAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18(2)23(29-26(32)33-17-19-10-5-3-6-11-19)25(31)28-22-15-9-14-21(16-22)27-24(30)20-12-7-4-8-13-20/h3-16,18,23H,17H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55939827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).