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BIM 187

CAT: 0926-MFA73488-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MFA73488-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
137734-88-4
Smiles
[H]N[C@H] (CC1=CC=CC=C1) C (=O) N[C@@H] (CCC (N) =O) C (=O) N[C@@H] (CC1=CNC2=C1C=CC=C2) C (=O) N[C@@H] (C) C (=O) N[C@@H] (C (C) C) C (=O) NCC (=O) N[C@@H] (CC1=CNC=N1) C (=O) N[C@@H] (CC (C) C) C (=O) N[C@@H] (CC (C) C) C (N) =O
Molecular Formula
C53H76N14O10
Molecular Weight
1,069.27 g/mol
Controlled
No

Chemical Information

1-Phe-8-Leu-9-Leu-litorin-NH2

a bombesin agonist

CAS Number137734-88-4
PubChem CID5748481
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-methyl-1-oxopentan-2-yl]amino]-3-(4H-imidazol-4-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 FormulaC53H76N14O10
Molecular Weight1069.3
XLogP1.2
Topological Polar Surface Area386
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Heavy Atom Count77
Formal Charge0
Complexity2110
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1C=NC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[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](CC4=CC=CC=C4)N
InChI
InChI=1S/C53H76N14O10/c1-28(2)19-39(46(56)70)64-51(75)40(20-29(3)4)65-52(76)42(23-34-25-57-27-60-34)62-44(69)26-59-53(77)45(30(5)6)67-47(71)31(7)61-50(74)41(22-33-24-58-37-16-12-11-15-35(33)37)66-49(73)38(17-18-43(55)68)63-48(72)36(54)21-32-13-9-8-10-14-32/h8-16,24-25,27-31,34,36,38-42,45,58H,17-23,26,54H2,1-7H3,(H2,55,68)(H2,56,70)(H,59,77)(H,61,74)(H,62,69)(H,63,72)(H,64,75)(H,65,76)(H,66,73)(H,67,71)/t31-,34?,36+,38-,39-,40-,41-,42-,45-/m0/s1
InChIKey
ZJPVMZDISQCAJV-MNNQHMEFSA-N
Chemical Structure
2D Structure
2D structure of 1-Phe-8-Leu-9-Leu-litorin-NH2
CAS: 137734-88-4
CID: 5748481
Formula: C53H76N14O10
MW: 1069.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1069.3
XLogP31.2
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Exact Mass1068.58688468
Monoisotopic Mass1068.58688468
Topological Polar Surface Area386 Ų
Heavy Atom Count77
Formal Charge0
Complexity2110
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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