benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C36H42N4O6 — CID 54158626

IUPACbenzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)NC(CCc1ccccc1)C(O)c1nc(C(=O)N[C@H](C)c2ccccc2)co1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H42N4O6/c1-24(2)21-31(40(36(44)45)22-27-15-9-5-10-16-27)34(43)38-29(20-19-26-13-7-4-8-14-26)32(41)35-39-30(23-46-35)33(42)37-25(3)28-17-11-6-12-18-28/h4-18,23-25,29,31-32,41H,19-22H2,1-3H3,(H,37,42)(H,38,43)(H,44,45)/t25-,29?,31?,32?/m1/s1
InChIKeyOMVPUPKTEYVSFE-APQANGPQSA-N
MW626.75 g/mol
LogP5.91
Rot. Bonds15

About benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 54158626) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID54158626
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Namebenzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)NC(CCc1ccccc1)C(O)c1nc(C(=O)N[C@H](C)c2ccccc2)co1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H42N4O6/c1-24(2)21-31(40(36(44)45)22-27-15-9-5-10-16-27)34(43)38-29(20-19-26-13-7-4-8-14-26)32(41)35-39-30(23-46-35)33(42)37-25(3)28-17-11-6-12-18-28/h4-18,23-25,29,31-32,41H,19-22H2,1-3H3,(H,37,42)(H,38,43)(H,44,45)/t25-,29?,31?,32?/m1/s1
InChIKeyOMVPUPKTEYVSFE-APQANGPQSA-N
XLogP5.91
TPSA145.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
CID 59070128
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-(1-amino-3-methylbutyl)-N-benzhydryl-1,3-oxazole-4-carboxamide
CID 3821910
benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 137497754
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98627942
2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42833530
2-(1-aminoethyl)-N-benzhydryl-1,3-oxazole-4-carboxamide
CID 5103089
benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 175904796
benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798249
benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18517739
2-(1-amino-2-hydroxypropyl)-N-(3,3-diphenylpropyl)-1,3-oxazole-4-carboxamide
CID 5017733

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 54158626) is benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC(C)CC(C(=O)NC(CCc1ccccc1)C(O)c1nc(C(=O)N[C@H](C)c2ccccc2)co1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is OMVPUPKTEYVSFE-APQANGPQSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-24(2)21-31(40(36(44)45)22-27-15-9-5-10-16-27)34(43)38-29(20-19-26-13-7-4-8-14-26)32(41)35-39-30(23-46-35)33(42)37-25(3)28-17-11-6-12-18-28/h4-18,23-25,29,31-32,41H,19-22H2,1-3H3,(H,37,42)(H,38,43)(H,44,45)/t25-,29?,31?,32?/m1/s1.
What are the key properties of benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 626.75 g/mol, XLogP of 5.91, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 54158626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).