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Angiotensin amide acetate

CAT: 0127-BUP04810-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04810-01Size:5 mg
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CAS Number
20071-00-5
Synonyms
Angiotensin amide acetate (53-73-6 Free base)
Purity
=98%
Smiles
CC([C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(O)=O)CC2=CC=CC=C2)=O)=O)CC3=CN=C[N]3)=O)C(C)C)=O)CC4=CC=C(C=C4)O)=O)NC([C@@H](NC([C@H](CC(N)=O)N)=O)CCCNC(N)=N)=O)C.CC(O)=O

Chemical Information

Angiotensin acetate
CAS Number20071-00-5
PubChem CID53229929
IUPAC Nameacetic acid;(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular FormulaC51H74N14O13
Molecular Weight1091.2
Topological Polar Surface Area452
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count28
Heavy Atom Count78
Formal Charge0
Complexity1990
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)N.CC(=O)O
InChI
InChI=1S/C49H70N14O11.C2H4O2/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28;1-2(3)4/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55);1H3,(H,3,4)/t32-,33-,34-,35-,36-,37-,39-,40-;/m0./s1
InChIKey
OJRHTSBKRRHZHU-IAQGTVMASA-N
Chemical Structure
2D Structure
2D structure of Angiotensin acetate
CAS: 20071-00-5
CID: 53229929
Formula: C51H74N14O13
MW: 1091.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1091.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count28
Exact Mass1090.55597847
Monoisotopic Mass1090.55597847
Topological Polar Surface Area452 Ų
Heavy Atom Count78
Formal Charge0
Complexity1990
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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TP2446L-01Angiotensin amide acetate
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TP3205-01Angiotensin Acetate
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sc-295015Glycine amide acetate
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