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119798-87-7 | Glycine, N-[N-[N-[1-[1-[3-(4-hydroxyphenyl)-1-oxopropyl]-L-prolyl]-L-prolyl]glycyl]-L-alanyl]- (9CI)
CAS No: 119798-87-7 Catalog No: AG000PNM MDL No:
Product Description
Catalog Number:
AG000PNM
Chemical Name:
Glycine, N-[N-[N-[1-[1-[3-(4-hydroxyphenyl)-1-oxopropyl]-L-prolyl]-L-prolyl]glycyl]-L-alanyl]- (9CI)
CAS Number:
119798-87-7
Molecular Formula:
C26H35N5O8
Molecular Weight:
545.5848
IUPAC Name:
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
InChI:
InChI=1S/C26H35N5O8/c1-16(24(37)28-15-23(35)36)29-21(33)14-27-25(38)19-4-2-13-31(19)26(39)20-5-3-12-30(20)22(34)11-8-17-6-9-18(32)10-7-17/h6-7,9-10,16,19-20,32H,2-5,8,11-15H2,1H3,(H,27,38)(H,28,37)(H,29,33)(H,35,36)/t16-,19-,20-/m0/s1
InChI Key:
JBXSNKDVSZACCK-VDGAXYAQSA-N
SMILES:
O=C(N[C@H](C(=O)NCC(=O)O)C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCc1ccc(cc1)O
Properties
Complexity:
935
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
545.249g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
545.593g/mol
Monoisotopic Mass:
545.249g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Effect of N-3-(4-hydroxyphenyl)propionyl Pro-Pro-Gly-Ala-Gly on calcium-induced arrhythmias. | Chemical & pharmaceutical bulletin 19881101 |
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