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Men 10456

CAT: 0931-TP2463-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2463-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
146345-90-6
Bioactivity
Men 10456 is a MEN 10376 derivative.
Smiles
C([C@H](C(N[C@H](CC=1C=2C(NC1)=CC=CC2)C(N[C@@H](CCCCN)C(O)=O)=O)=O)NC([C@@H](NC([C@@H](CC=3C=4C(NC3)=CC=CC4)NC([C@H](CC5=CC=C(O)C=C5)NC([C@H](CC(O)=O)N)=O)=O)=O)C(C)C)=O)C=6C=7C(NC6)=CC=CC7
Molecular Formula
C57H67N11O11
Molecular Weight
1082.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Men 10456

the C-terminal free acid derivative of MEN 10376

CAS Number146345-90-6
PubChem CID189859
IUPAC Name(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
Molecular FormulaC57H67N11O11
Molecular Weight1082.2
XLogP-0.6
Topological Polar Surface Area369
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count13
Rotatable Bond Count28
Heavy Atom Count79
Formal Charge0
Complexity2080
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C57H67N11O11/c1-31(2)50(68-55(76)48(26-35-30-62-43-16-8-5-13-39(35)43)66-52(73)45(23-32-18-20-36(69)21-19-32)64-51(72)40(59)27-49(70)71)56(77)67-47(25-34-29-61-42-15-7-4-12-38(34)42)54(75)65-46(24-33-28-60-41-14-6-3-11-37(33)41)53(74)63-44(57(78)79)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,60-62,69H,9-10,17,22-27,58-59H2,1-2H3,(H,63,74)(H,64,72)(H,65,75)(H,66,73)(H,67,77)(H,68,76)(H,70,71)(H,78,79)/t40-,44-,45-,46+,47+,48+,50-/m0/s1
InChIKey
POGSXPZBAHMQCV-SXVLBCBNSA-N
Chemical Structure
2D Structure
2D structure of Men 10456
CAS: 146345-90-6
CID: 189859
Formula: C57H67N11O11
MW: 1082.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1082.2
XLogP3-0.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count13
Rotatable Bond Count28
Exact Mass1081.50215200
Monoisotopic Mass1081.50215200
Topological Polar Surface Area369 Ų
Heavy Atom Count79
Formal Charge0
Complexity2080
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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