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BIM 189

CAT: 0926-SFA06255-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-SFA06255-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
142062-55-3
Smiles
CC (C) CC (C (=O) NC (CC1=CC=C (C=C1) Cl) C (=O) N) NC (=O) C (CC2=CN=CN2) NC (=O) CNC (=O) C (C (C) C) NC (=O) C (C) NC (=O) C (CC3=CNC4=CC=CC=C43) NC (=O) C (CCC (=O) N) NC (=O) C (CC5=CC=CC=C5) N
Molecular Formula
C56H73ClN14O10
Molecular Weight
1,137.7 g/mol
Controlled
No

Chemical Information

Bim 189

bombesin antagonist

CAS Number142062-55-3
PubChem CID5748499
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-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-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide
Molecular FormulaC56H73ClN14O10
Molecular Weight1137.7
XLogP2.6
Topological Polar Surface Area389
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Heavy Atom Count81
Formal Charge0
Complexity2140
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)C(=O)N[C@@H](CC2=CC=C(C=C2)Cl)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C56H73ClN14O10/c1-30(2)21-43(54(79)68-42(49(60)74)23-34-15-17-36(57)18-16-34)69-55(80)45(25-37-27-61-29-64-37)66-47(73)28-63-56(81)48(31(3)4)71-50(75)32(5)65-53(78)44(24-35-26-62-40-14-10-9-13-38(35)40)70-52(77)41(19-20-46(59)72)67-51(76)39(58)22-33-11-7-6-8-12-33/h6-18,26-27,29-32,39,41-45,48,62H,19-25,28,58H2,1-5H3,(H2,59,72)(H2,60,74)(H,61,64)(H,63,81)(H,65,78)(H,66,73)(H,67,76)(H,68,79)(H,69,80)(H,70,77)(H,71,75)/t32-,39+,41-,42-,43-,44-,45-,48-/m0/s1
InChIKey
XJWMPWLZAVKSPK-UYBYNCNQSA-N
Chemical Structure
2D Structure
2D structure of Bim 189
CAS: 142062-55-3
CID: 5748499
Formula: C56H73ClN14O10
MW: 1137.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1137.7
XLogP32.6
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Exact Mass1136.5322623
Monoisotopic Mass1136.5322623
Topological Polar Surface Area389 Ų
Heavy Atom Count81
Formal Charge0
Complexity2140
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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