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159776-70-2 | Glycine, N-[(1R)-2-[(2S)-2-[[[[4-(aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]-
CAS No: 159776-70-2 Catalog No: AG001RE6 MDL No:
Product Description
Catalog Number:
AG001RE6
Chemical Name:
Glycine, N-[(1R)-2-[(2S)-2-[[[[4-(aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]-
CAS Number:
159776-70-2
Molecular Formula:
C22H31N5O4
Molecular Weight:
429.5126
IUPAC Name:
2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
InChI:
InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
InChI Key:
DKWNMCUOEDMMIN-PKOBYXMFSA-N
SMILES:
NN=Cc1ccc(cc1)CNC(=O)[C@@H]1CCN1C(=O)[C@@H](C1CCCCC1)NCC(=O)O
UNII:
2A9QP32MD4
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
429.238g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
429.521g/mol
Monoisotopic Mass:
429.238g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
Literature
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