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RC-3095 trifluoroacetate

CAT: 0926-FR182876-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FR182876-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217463-61-0
Smiles
C (C (O) =O) (F) (F) F.C (N[C@H] (C (N[C@@H] (CC=1C=2C (NC1) =CC=CC2) C (N[C@H] (C (N[C@H] (C (NCC (N[C@@H] (CC3=CN=CN3) C (N[C@H] (CN[C@@H] (CC (C) C) C (N) =O) CC (C) C) =O) =O) =O) [C@H] (C) C) =O) C) =O) =O) CCC (N) =O) (=O) [C@H]4CC=5C=6C (NC5CN4) =CC=CC6
Molecular Formula
C56H79N15O9•C2HF3O2
Molecular Weight
1,220.35 g/mol
Controlled
No

Chemical Information

RC-3095 (Tfa)
CAS Number1217463-61-0
PubChem CID16219940
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanediamide;2,2,2-trifluoroacetic acid
Molecular FormulaC58H80F3N15O11
Molecular Weight1220.3
Topological Polar Surface Area412
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Heavy Atom Count87
Formal Charge0
Complexity2220
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CN[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]4CC5=C(CN4)NC6=CC=CC=C56.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C56H79N15O9.C2HF3O2/c1-29(2)18-35(25-61-42(50(58)74)19-30(3)4)66-55(79)45(21-34-24-59-28-64-34)68-48(73)27-63-56(80)49(31(5)6)71-51(75)32(7)65-54(78)44(20-33-23-60-39-14-10-8-12-36(33)39)70-52(76)41(16-17-47(57)72)69-53(77)43-22-38-37-13-9-11-15-40(37)67-46(38)26-62-43;3-2(4,5)1(6)7/h8-15,23-24,28-32,35,41-45,49,60-62,67H,16-22,25-27H2,1-7H3,(H2,57,72)(H2,58,74)(H,59,64)(H,63,80)(H,65,78)(H,66,79)(H,68,73)(H,69,77)(H,70,76)(H,71,75);(H,6,7)/t32-,35-,41-,42-,43+,44-,45-,49-;/m0./s1
InChIKey
ZHNRKEKBKBWCMF-RWWZSYIDSA-N
Chemical Structure
2D Structure
2D structure of RC-3095 (Tfa)
CAS: 1217463-61-0
CID: 16219940
Formula: C58H80F3N15O11
MW: 1220.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1220.3
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Exact Mass1219.61138291
Monoisotopic Mass1219.61138291
Topological Polar Surface Area412 Ų
Heavy Atom Count87
Formal Charge0
Complexity2220
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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