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
ONHNH2HONNHOOHNOHO
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.

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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

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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