(2S)-1-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}(3-hydroxyadamantan-1-yl)amino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}(3-hydroxyadamantan-1-yl)amino)acetyl]pyrrolidine-2-carbonitrile

CAS: 1036959-23-5

Formula: C24H33N5O3

SMILES: [H]C12CC3([H])CC(O)(C1)CC(C2)(C3)N(CC(=O)N1CCC[C@H]1C#N)CC(=O)N1CCC[C@H]1C#N

IUPAC: (2S)-1-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}(3-hydroxyadamantan-1-yl)amino)acetyl]pyrrolidine-2-carbonitrile

InChI: InChI=1S/C24H33N5O3/c25-12-19-3-1-5-28(19)21(30)14-27(15-22(31)29-6-2-4-20(29)13-26)23-8-17-7-18(9-23)11-24(32,10-17)16-23/h17-20,32H,1-11,14-16H2/t17?,18?,19-,20-,23?,24?/m0/s1

Composition: C (65.58%), H (7.57%), N (15.93%), O (10.92%)

Molar Mass: 439.56

Atom Count: 65

Heavy Atom Count: 32

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	4
Exact Mass	439.258339943
Formal Charge	0
FSP3	0.83
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
InChIKey	UBWUDDDAHPQAQV-SLICPZRKSA-N
Lipinski's Rule of Five	1
Molar Refractivity	117.34
Topological Polar Surface Area	111.67
Polarizability	45.59
Ring Count	5
Rotatable Bond Count	5

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