[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane

C36H53N3O6 — CID 161179927

IUPAC[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane
SMILESC.C.C.CC(C)NC(=O)C(O)C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(OC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C33H41N3O6.3CH4/c1-21(2)30(42-33(41)34-20-24-11-7-5-8-12-24)32(40)36-27(28(37)29(38)31(39)35-22(3)4)19-23-15-17-26(18-16-23)25-13-9-6-10-14-25;;;/h5-18,21-22,27-30,37-38H,19-20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40);3*1H4
InChIKeyUSHSVTXZGLZYLJ-UHFFFAOYSA-N
MW623.84 g/mol
LogP5.49
Rot. Bonds13

About [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane

[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane (PubChem CID 161179927) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane.

Molecular Properties

Compound Name[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane
PubChem CID161179927
Molecular FormulaC36H53N3O6
Molecular Weight623.84 g/mol
Exact Mass623.39
IUPAC Name[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane
SMILESC.C.C.CC(C)NC(=O)C(O)C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(OC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C33H41N3O6.3CH4/c1-21(2)30(42-33(41)34-20-24-11-7-5-8-12-24)32(40)36-27(28(37)29(38)31(39)35-22(3)4)19-23-15-17-26(18-16-23)25-13-9-6-10-14-25;;;/h5-18,21-22,27-30,37-38H,19-20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40);3*1H4
InChIKeyUSHSVTXZGLZYLJ-UHFFFAOYSA-N
XLogP5.49
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate
CID 101092288
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate
CID 123571788
[1-[[5-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-(4-chlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-(2-phenylethyl)carbamate
CID 20709697
[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] N-propan-2-ylcarbamate
CID 57157051
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
(2R,3R)-N-benzyl-2,3-dihydroxy-N'-[(2R)-1-phenylpropan-2-yl]butanediamide
CID 59636946
benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20832593
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide
CID 57324589
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 134865805
[1-(2-aminoethylamino)-1-oxopropan-2-yl] N-benzylcarbamate
CID 162689535
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
[(2R)-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 144705783

Frequently Asked Questions

What is the IUPAC name of [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane?
The IUPAC name of [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane (CID 161179927) is [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane.
What is the SMILES notation for [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane?
The canonical SMILES for [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane is C.C.C.CC(C)NC(=O)C(O)C(O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(OC(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane?
The InChIKey is USHSVTXZGLZYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6.3CH4/c1-21(2)30(42-33(41)34-20-24-11-7-5-8-12-24)32(40)36-27(28(37)29(38)31(39)35-22(3)4)19-23-15-17-26(18-16-23)25-13-9-6-10-14-25;;;/h5-18,21-22,27-30,37-38H,19-20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40);3*1H4.
What are the key properties of [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane?
[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane has a molecular weight of 623.84 g/mol, XLogP of 5.49, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane is sourced from PubChem (CID 161179927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).