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781664-81-1 | (S)-Methyl 3-methyl-2-(N-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)butanoate
CAS No: 781664-81-1 Catalog No: AG0054PW MDL No:MFCD23135486
Product Description
Catalog Number:
AG0054PW
Chemical Name:
(S)-Methyl 3-methyl-2-(N-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)butanoate
CAS Number:
781664-81-1
Molecular Formula:
C44H45N5O3
Molecular Weight:
691.8598
MDL Number:
MFCD23135486
IUPAC Name:
methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
InChI:
InChI=1S/C44H45N5O3/c1-5-6-26-40(50)48(41(32(2)3)43(51)52-4)31-33-27-29-34(30-28-33)38-24-16-17-25-39(38)42-45-46-47-49(42)44(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-30,32,41H,5-6,26,31H2,1-4H3/t41-/m0/s1
InChI Key:
RVPFIAUHAFZGEO-RWYGWLOXSA-N
SMILES:
CCCCC(=O)N([C@H](C(=O)OC)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
691.352g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
691.876g/mol
Monoisotopic Mass:
691.352g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.6
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