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158873-14-4 | Bradykinin, 7-(N-methyl-D-phenylalanine)- (9CI)
CAS No: 158873-14-4 Catalog No: AG001QYZ MDL No:
Product Description
Catalog Number:
AG001QYZ
Chemical Name:
Bradykinin, 7-(N-methyl-D-phenylalanine)- (9CI)
CAS Number:
158873-14-4
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
InChI:
InChI=1S/C55H77N15O11/c1-68(44(31-36-19-9-4-10-20-36)49(76)66-40(30-35-17-7-3-8-18-35)47(74)65-38(53(80)81)22-12-26-62-55(59)60)51(78)41(33-71)67-46(73)39(29-34-15-5-2-6-16-34)64-45(72)32-63-48(75)42-23-13-27-69(42)52(79)43-24-14-28-70(43)50(77)37(56)21-11-25-61-54(57)58/h2-10,15-20,37-44,71H,11-14,21-33,56H2,1H3,(H,63,75)(H,64,72)(H,65,74)(H,66,76)(H,67,73)(H,80,81)(H4,57,58,61)(H4,59,60,62)/t37-,38-,39-,40-,41-,42-,43-,44+/m0/s1
InChI Key:
WBBTXKGNCKTYFN-LRPAPJADSA-N
Properties
Complexity:
2180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
1123.593g/mol
Formal Charge:
0
Heavy Atom Count:
81
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
12
Isotope Atom Count:
0
Molecular Weight:
1124.315g/mol
Monoisotopic Mass:
1123.593g/mol
Rotatable Bond Count:
30
Topological Polar Surface Area:
419A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.3
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