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XY028-133

CAT: 0607-BA3796-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA3796-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2229974-73-4
Form
A solid
Molecular Formula
C53H67N11O7S
Molecular Weight
1002.23
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

(2S,4R)-1-((S)-2-(7-(4-(6-((6-Acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)-7-oxoheptanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2229974-73-4
PubChem CID146014438
IUPAC Name(2S,4R)-1-[(2S)-2-[[7-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC53H67N11O7S
Molecular Weight1002.2
XLogP4.9
Topological Polar Surface Area252
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count72
Formal Charge0
Complexity1960
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)CCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8CCCC8)C(=O)C
InChI
InChI=1S/C53H67N11O7S/c1-32-40-29-56-52(60-48(40)64(37-12-10-11-13-37)50(70)45(32)34(3)65)58-42-21-20-38(28-54-42)61-22-24-62(25-23-61)44(68)15-9-7-8-14-43(67)59-47(53(4,5)6)51(71)63-30-39(66)26-41(63)49(69)55-27-35-16-18-36(19-17-35)46-33(2)57-31-72-46/h16-21,28-29,31,37,39,41,47,66H,7-15,22-27,30H2,1-6H3,(H,55,69)(H,59,67)(H,54,56,58,60)/t39-,41+,47-/m1/s1
InChIKey
MWVNDEBEHBRZEC-WWTLGBROSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(7-(4-(6-((6-Acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)-7-oxoheptanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2229974-73-4
CID: 146014438
Formula: C53H67N11O7S
MW: 1002.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1002.2
XLogP34.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass1001.49456469
Monoisotopic Mass1001.49456469
Topological Polar Surface Area252 Ų
Heavy Atom Count72
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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