benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate

C26H29N3O4 — CID 24874443

IUPACbenzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1c(C)noc1/C=C/c1ccccc1
InChIInChI=1S/C26H29N3O4/c1-4-18(2)23(28-26(31)32-17-21-13-9-6-10-14-21)25(30)27-24-19(3)29-33-22(24)16-15-20-11-7-5-8-12-20/h5-16,18,23H,4,17H2,1-3H3,(H,27,30)(H,28,31)/b16-15+/t18-,23-/m1/s1
InChIKeyVZNGSXNYDNNXAS-NCUPTKHHSA-N
MW447.54 g/mol
LogP5.43
Rot. Bonds9

About benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 24874443) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID24874443
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namebenzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1c(C)noc1/C=C/c1ccccc1
InChIInChI=1S/C26H29N3O4/c1-4-18(2)23(28-26(31)32-17-21-13-9-6-10-14-21)25(30)27-24-19(3)29-33-22(24)16-15-20-11-7-5-8-12-20/h5-16,18,23H,4,17H2,1-3H3,(H,27,30)(H,28,31)/b16-15+/t18-,23-/m1/s1
InChIKeyVZNGSXNYDNNXAS-NCUPTKHHSA-N
XLogP5.43
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
benzyl N-[(2S,3R)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 2479272
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
benzyl N-[(2S,3S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopentan-2-yl]carbamate
CID 26683428
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate (CID 24874443) is benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1c(C)noc1/C=C/c1ccccc1.
What is the InChIKey of benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is VZNGSXNYDNNXAS-NCUPTKHHSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-18(2)23(28-26(31)32-17-21-13-9-6-10-14-21)25(30)27-24-19(3)29-33-22(24)16-15-20-11-7-5-8-12-20/h5-16,18,23H,4,17H2,1-3H3,(H,27,30)(H,28,31)/b16-15+/t18-,23-/m1/s1.
What are the key properties of benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R)-3-methyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 24874443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).