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Nle-angiv ,Human angiotensin IV,Ile3-angiotensin IV,Huamn angiotensin

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摘 要:Nle-angiv ,Human angiotensin IV,Ile3-angiotensin IV,Huamn angiotensin (3-8),MLS000069773,VAL-TYR-ILE-HIS-PRO-PHE,(Ile5)-angiotensin II (3-8),Angiotensin IV, 3-L-isoleucine-,Human angiotensin hexapeptide (3-8),(3-8)-5-Isoleucine-angiotensin II, (2S)-2
[Synonyms]
Nle-angiv
Human angiotensin IV
Ile3-angiotensin IV
Huamn angiotensin (3-8)
MLS000069773
VAL-TYR-ILE-HIS-PRO-PHE
(Ile5)-angiotensin II (3-8)
Angiotensin IV, 3-L-isoleucine-
Human angiotensin hexapeptide (3-8)
(3-8)-5-Isoleucine-angiotensin II

[Structure]
Nle-angiv ,Human angiotensin IV,Ile3-angiotensin IV,Huamn angiotensin

[ Properties Computed from Structure]
Molecular Weight774.90556 [g/mol]
Molecular FormulaC40H54N8O8
XLogP-0.4
H-Bond Donor8
H-Bond Acceptor11
Rotatable Bond Count19
Tautomer Count64
Exact Mass774.406461
MonoIsotopic Mass774.406461
Topological Polar Surface Area249
Heavy Atom Count56
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom StereoCenter Count7
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,
3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-
hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(3H-imidazol-
4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Canonical SMILES: CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=
O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)N
Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]
(CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)N
InChI: InChI=1/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-
13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-
32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,
29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,
51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1/f/h43-47,55H

 
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