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A1874

CAT: 0926-PHD29212-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-PHD29212-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2064292-12-0
Smiles
CC1=C (SC2=C1C (=N[C@H] (C3=NN=C (N32) C) CC (=O) NCCOCCOCCOCCNC (=O) C4=CC (=C (C=C4) NC (=O) [C@H]5[C@@H] ([C@@] ([C@@H] (N5) CC (C) (C) C) (C#N) C6=C (C=C (C=C6) Cl) F) C7=C (C (=CC=C7) Cl) F) OC) C8=CC=C (C=C8) Cl) C
Molecular Formula
C58H62Cl3F2N9O7S
Molecular Weight
1,173.59 g/mol
Controlled
Yes

Chemical Information

A1874
CAS Number2064292-12-0
PubChem CID124201003
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
Molecular FormulaC58H62Cl3F2N9O7S
Molecular Weight1173.6
XLogP8.9
Topological Polar Surface Area231
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count23
Heavy Atom Count80
Formal Charge0
Complexity2140
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCNC(=O)C4=CC(=C(C=C4)NC(=O)[C@H]5[C@@H]([C@@]([C@@H](N5)CC(C)(C)C)(C#N)C6=C(C=C(C=C6)Cl)F)C7=C(C(=CC=C7)Cl)F)OC)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C58H62Cl3F2N9O7S/c1-32-33(2)80-56-48(32)51(35-11-14-37(59)15-12-35)67-44(53-71-70-34(3)72(53)56)29-47(73)65-19-21-77-23-25-79-26-24-78-22-20-66-54(74)36-13-18-43(45(27-36)76-7)68-55(75)52-49(39-9-8-10-41(61)50(39)63)58(31-64,46(69-52)30-57(4,5)6)40-17-16-38(60)28-42(40)62/h8-18,27-28,44,46,49,52,69H,19-26,29-30H2,1-7H3,(H,65,73)(H,66,74)(H,68,75)/t44-,46-,49-,52+,58-/m0/s1
InChIKey
IPNTVOAQOGRLQB-JJMBTQCASA-N
Chemical Structure
2D Structure
2D structure of A1874
CAS: 2064292-12-0
CID: 124201003
Formula: C58H62Cl3F2N9O7S
MW: 1173.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1173.6
XLogP38.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count23
Exact Mass1171.352656
Monoisotopic Mass1171.352656
Topological Polar Surface Area231 Ų
Heavy Atom Count80
Formal Charge0
Complexity2140
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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