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Leuprolide acetate ep impurity D

CAT: 0926-BCD16325-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-BCD16325-01Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1926163-25-8
Smiles
CCNC (=O) C1CCCN1C (=O) C (CCCN=C (N) N) NC (=O) C (CC (C) C) NC (=O) C (CC (C) C) NC (=O) C (CC2=CC=C (C=C2) O) NC (=O) C (COC (=O) C) NC (=O) C (CC3=CNC4=CC=CC=C43) NC (=O) C (CC5=CN=CN5) NC (=O) C6CCC (=O) N6.C (=O) (C (F) (F) F) O
Molecular Formula
C63H87F3N16O15
Molecular Weight
1,365.5 g/mol
Controlled
No

Chemical Information

Leuprolide EP impurity D
CAS Number1926163-25-8
PubChem CID145707671
IUPAC Name[(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxopropyl] acetate
Molecular FormulaC61H86N16O13
Molecular Weight1251.4
XLogP1.3
Topological Polar Surface Area438
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count15
Rotatable Bond Count34
Heavy Atom Count90
Formal Charge0
Complexity2510
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](COC(=O)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6
InChI
InChI=1S/C61H86N16O13/c1-7-65-59(88)50-15-11-23-77(50)60(89)43(14-10-22-66-61(62)63)70-53(82)44(24-33(2)3)71-54(83)45(25-34(4)5)72-55(84)46(26-36-16-18-39(79)19-17-36)73-58(87)49(31-90-35(6)78)76-56(85)47(27-37-29-67-41-13-9-8-12-40(37)41)74-57(86)48(28-38-30-64-32-68-38)75-52(81)42-20-21-51(80)69-42/h8-9,12-13,16-19,29-30,32-34,42-50,67,79H,7,10-11,14-15,20-28,31H2,1-6H3,(H,64,68)(H,65,88)(H,69,80)(H,70,82)(H,71,83)(H,72,84)(H,73,87)(H,74,86)(H,75,81)(H,76,85)(H4,62,63,66)/t42-,43-,44-,45+,46-,47-,48-,49-,50-/m0/s1
InChIKey
WHHWJNZERMGNMU-HDJHSADSSA-N
Chemical Structure
2D Structure
2D structure of Leuprolide EP impurity D
CAS: 1926163-25-8
CID: 145707671
Formula: C61H86N16O13
MW: 1251.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1251.4
XLogP31.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count15
Rotatable Bond Count34
Exact Mass1250.65602686
Monoisotopic Mass1250.65602686
Topological Polar Surface Area438 Ų
Heavy Atom Count90
Formal Charge0
Complexity2510
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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