chempirical

N-(4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl)-3-methyl-2-(2-oxo-tetrahydro-pyrimidin-1-yl)-butyramide 5-oxopyrrolidine-2-carboxylic acid

C32H45N5O6CAS 192726-06-0595.74 g/mol

Open in Covalent MOL file
ONHH2NOHNHNOOHNOHO
AlcoholAmideCarboxylic acidLactamPrimary amineUrea

Properties

Molecular formula
C32H45N5O6
Molar mass
595.74 g/mol
Exact mass
595.3370 Da
logP
1.82Crippen estimate
Polar surface area
174.1 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
12
Stereocentres
S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
192726-06-0
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)N)O)N3CCCNC3=O.C1CC(=O)N[C@@H]1C(=O)O
InChIKey
XTNBASMLUMHKST-JBINCMMUSA-N
InChI
InChI=1S/C27H38N4O3.C5H7NO3/c1-19(2)25(31-15-9-14-29-27(31)34)26(33)30-22(16-20-10-5-3-6-11-20)18-24(32)23(28)17-21-12-7-4-8-13-21;7-4-2-1-3(6-4)5(8)9/h3-8,10-13,19,22-25,32H,9,14-18,28H2,1-2H3,(H,29,34)(H,30,33);3H,1-2H2,(H,6,7)(H,8,9)/t22-,23-,24-,25-;3-/m00/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with N-(4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl)-3-methyl-2-(2-oxo-tetrahydro-pyrimidin-1-yl)-butyramide 5-oxopyrrolidine-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-Pyroglutamic acid98-79-3Free acid Pyroglutamic acid149-87-1Free acid, stereo not defined (+)-Pyroglutamic acid4042-36-8Free acid, enantiomer L-Arginine L-pyroglutamate56265-06-6Salt Zinc PCA15454-75-8Salt, stereo not defined Sodium pyroglutamate28874-51-3Salt Metadoxine74536-44-0Salt

Similar compounds

Palmitoyl tetrapeptide-10887140-79-639 % similar [Leu5]-enkephalin58822-25-639 % similar Leucylphenylalanine56217-82-438 % similar Cilengitide188968-51-638 % similar Pentapeptide-1864963-01-538 % similar (Alphas)-alpha-[(4-morpholinylacetyl)amino]benzenebutanoyl-L-leucyl-L-phenylalanine868540-16-337 % similar H-Tyr-gly-gly-phe-met-oh58569-55-437 % similar Hexapeptide-11161258-30-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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