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Yp537

CAT: 0931-T76416-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T76416-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
166664-90-0
Target
Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones
Bioactivity
Yp537 acts as an estrogen receptor (ER) inhibitor, specifically preventing the dimerization of the human estrogen receptor [1].
Smiles
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(C)C)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Molecular Formula
C64H104N13O22PS
Molecular Weight
1470.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Cys-Asn-Val-Val-Pro-Leu-Tyr(PO3H2)-Asp-Leu-Leu-Leu-Glu-OH
CAS Number166664-90-0
PubChem CID10057336
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
Molecular FormulaC64H104N13O22PS
Molecular Weight1470.6
XLogP-1.3
Topological Polar Surface Area560
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count24
Rotatable Bond Count44
Heavy Atom Count101
Formal Charge0
Complexity2940
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)N
InChI
InChI=1S/C64H104N13O22PS/c1-30(2)22-40(54(84)67-39(64(94)95)19-20-49(79)80)69-55(85)41(23-31(3)4)70-56(86)42(24-32(5)6)71-59(89)46(28-50(81)82)73-58(88)44(26-36-15-17-37(18-16-36)99-100(96,97)98)72-57(87)43(25-33(7)8)74-61(91)47-14-13-21-77(47)63(93)52(35(11)12)76-62(92)51(34(9)10)75-60(90)45(27-48(66)78)68-53(83)38(65)29-101/h15-18,30-35,38-47,51-52,101H,13-14,19-29,65H2,1-12H3,(H2,66,78)(H,67,84)(H,68,83)(H,69,85)(H,70,86)(H,71,89)(H,72,87)(H,73,88)(H,74,91)(H,75,90)(H,76,92)(H,79,80)(H,81,82)(H,94,95)(H2,96,97,98)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-/m0/s1
InChIKey
NIBQNOUHTFWWCZ-UUPYPVMGSA-N
Chemical Structure
2D Structure
2D structure of H-Cys-Asn-Val-Val-Pro-Leu-Tyr(PO3H2)-Asp-Leu-Leu-Leu-Glu-OH
CAS: 166664-90-0
CID: 10057336
Formula: C64H104N13O22PS
MW: 1470.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1470.6
XLogP3-1.3
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count24
Rotatable Bond Count44
Exact Mass1469.68772017
Monoisotopic Mass1469.68772017
Topological Polar Surface Area560 Ų
Heavy Atom Count101
Formal Charge0
Complexity2940
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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MBS5818341Yp537
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MBS5818342Yp537 TFA

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