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RVD-Hpα TFA 25mg

CAT: 0628-A23010-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A23010-25Size:25 mg
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CAS Number
1431329-51-9

Chemical Information

RVD-Hpalpha (TFA)
CAS Number1431329-51-9
PubChem CID171338352
IUPAC Name(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC67H106F3N19O19
Molecular Weight1538.7
Topological Polar Surface Area632
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count26
Rotatable Bond Count45
Heavy Atom Count108
Formal Charge0
Complexity2920
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C65H105N19O17.C2HF3O2/c1-33(2)24-41(55(91)76-42(25-34(3)4)56(92)81-47(31-85)59(95)80-46(64(100)101)27-38-30-71-32-73-38)75-54(90)40(19-12-13-21-66)74-57(93)43(26-37-16-10-9-11-17-37)77-58(94)44(28-49(68)86)78-61(97)52(36(7)8)83-60(96)48-20-15-23-84(48)63(99)45(29-50(87)88)79-62(98)51(35(5)6)82-53(89)39(67)18-14-22-72-65(69)70;3-2(4,5)1(6)7/h9-11,16-17,30,32-36,39-48,51-52,85H,12-15,18-29,31,66-67H2,1-8H3,(H2,68,86)(H,71,73)(H,74,93)(H,75,90)(H,76,91)(H,77,94)(H,78,97)(H,79,98)(H,80,95)(H,81,92)(H,82,89)(H,83,96)(H,87,88)(H,100,101)(H4,69,70,72);(H,6,7)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-;/m0./s1
InChIKey
YOAPGJLBELYWHN-WRVANEEBSA-N
Chemical Structure
2D Structure
2D structure of RVD-Hpalpha (TFA)
CAS: 1431329-51-9
CID: 171338352
Formula: C67H106F3N19O19
MW: 1538.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight1538.7
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count26
Rotatable Bond Count45
Exact Mass1537.78644671
Monoisotopic Mass1537.78644671
Topological Polar Surface Area632 Ų
Heavy Atom Count108
Formal Charge0
Complexity2920
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes