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1610758-20-7 | β-Alanine, N-[[2-[[[4-[[[(2-ethylbutoxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
CAS No: 1610758-20-7 Catalog No: AG001VMC MDL No:
Product Description
Catalog Number:
AG001VMC
Chemical Name:
β-Alanine, N-[[2-[[[4-[[[(2-ethylbutoxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
CAS Number:
1610758-20-7
Molecular Formula:
C34H41N7O5
Molecular Weight:
627.7332
IUPAC Name:
ethyl 3-[[2-[[4-[N-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
InChI:
InChI=1S/C34H41N7O5/c1-5-23(6-2)22-46-34(44)39-32(35)24-11-14-26(15-12-24)37-21-30-38-27-20-25(13-16-28(27)40(30)4)33(43)41(19-17-31(42)45-7-3)29-10-8-9-18-36-29/h8-16,18,20,23,37H,5-7,17,19,21-22H2,1-4H3,(H2,35,39,44)
InChI Key:
FLKVNYQKJOGRLQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C=NNC(=O)OCC(CC)CC)c1ccccn1
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
627.317g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
627.746g/mol
Monoisotopic Mass:
627.317g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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