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Antide

CAT: 0127-BITH3002-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
112568-12-4
Synonyms
Antide
MDL Number
MFCD00133104
Smiles
CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CCCCNC(=O)c2cccnc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@H](C)C(=O)N

Chemical Information

Iturelix

Iturelix is a small molecule drug. The usage of the INN stem '-relix' in the name indicates that Iturelix is a gonadotropin-releasing-hormone (GnRH) inhibitor. Iturelix has a monoisotopic molecular weight of 1589.8 Da.

CAS Number112568-12-4
PubChem CID16130938
IUPAC NameN-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
Molecular FormulaC82H108ClN17O14
Molecular Weight1591.3
XLogP5
Topological Polar Surface Area454
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count46
Heavy Atom Count114
Formal Charge0
Complexity3110
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)NC(=O)[C@H](CCCCNC(=O)C3=CN=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C
InChI
InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+/m1/s1
InChIKey
QRYFGTULTGLGHU-NBERXCRTSA-N
Chemical Structure
2D Structure
2D structure of Iturelix
CAS: 112568-12-4
CID: 16130938
Formula: C82H108ClN17O14
MW: 1591.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1591.3
XLogP35
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count46
Exact Mass1589.7950189
Monoisotopic Mass1589.7950189
Topological Polar Surface Area454 Ų
Heavy Atom Count114
Formal Charge0
Complexity3110
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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