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CAT: 0926-YID83650-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-YID83650-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2098836-50-9
Smiles
CC1=C (SC2=C1C (=NC (C3=NN=C (N32) C) CC (=O) NCCOCCOCCSC (C) (C) C (C (=O) N4CC (CC4C (=O) NCC5=CC=C (C=C5) C6=C (N=CS6) C) O) NC (=O) C) C7=CC=C (C=C7) Cl) C
Molecular Formula
C48H58ClN9O7S3
Molecular Weight
1,004.7 g/mol
Controlled
Yes

Chemical Information

(2S,4R)-1-((R)-14-acetamido-1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-13,13-dimethyl-2-oxo-6,9-dioxa-12-thia-3-azapentadecan-15-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2098836-50-9
PubChem CID124201839
IUPAC Name(2S,4R)-1-[(2R)-2-acetamido-3-[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]ethylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC48H58ClN9O7S3
Molecular Weight1004.7
XLogP4.6
Topological Polar Surface Area284
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Heavy Atom Count68
Formal Charge0
Complexity1740
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C48H58ClN9O7S3/c1-27-29(3)68-47-40(27)41(33-12-14-35(49)15-13-33)54-37(44-56-55-30(4)58(44)47)23-39(61)50-16-17-64-18-19-65-20-21-67-48(6,7)43(53-31(5)59)46(63)57-25-36(60)22-38(57)45(62)51-24-32-8-10-34(11-9-32)42-28(2)52-26-66-42/h8-15,26,36-38,43,60H,16-25H2,1-7H3,(H,50,61)(H,51,62)(H,53,59)/t36-,37+,38+,43-/m1/s1
InChIKey
ZCEIHPCVOJGWHG-TZPPCSJFSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((R)-14-acetamido-1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-13,13-dimethyl-2-oxo-6,9-dioxa-12-thia-3-azapentadecan-15-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2098836-50-9
CID: 124201839
Formula: C48H58ClN9O7S3
MW: 1004.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1004.7
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Exact Mass1003.3309864
Monoisotopic Mass1003.3309864
Topological Polar Surface Area284 Ų
Heavy Atom Count68
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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