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Fmoc-Val-Cit-PAB-MMAE

CAT: 0013-GTR19178073-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19178073-01Size:1 mg
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Description
Fmoc-Val-Cit-PAB-MMAE
CAS Number
1350456-56-2
Product Name Alternative
DrugLinkerConjugatesforADC, DrugLinker Conjugates for ADC, Drug-Linker Conjugates for ADC, Auristatin, inhibit, Inhibitor, FmocValCitPABMMAE, Fmoc-Val-Cit-PAB-MMAE, Fmoc Val Cit PAB MMAE
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Purity
98.20% (May vary between batches)
Solubility
DMSO:30 mg/mL (22.29 mM) ;10% DMSO+90% Corn Oil:3.3 mg/mL (2.45 mM)
Smiles
[H][C@] ([C@@H] (C) CC) ([C@@H] (CC (=O) N1CCC[C@@]1 ([H]) [C@H] (OC) [C@@H] (C) C (=O) N[C@H] (C) [C@@H] (O) c1ccccc1) OC) N (C) C (=O) [C@@H] (NC (=O) [C@H] (C (C) C) N (C) C (=O) OCc1ccc (NC (=O) [C@H] (CCCNC (N) =O) NC (=O) [C@@H] (NC (=O) OCC2c3ccccc3-c3ccccc23) C (C) C) cc1) C (C) C
Molecular Formula
C73H104N10O14
Molecular Weight
1345.67
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Fmoc-Val-Cit-PAB-MMAE
CAS Number1350456-56-2
PubChem CID118986648
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
Molecular FormulaC73H104N10O14
Molecular Weight1345.7
XLogP8.1
Topological Polar Surface Area319
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count36
Heavy Atom Count97
Formal Charge0
Complexity2530
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C73H104N10O14/c1-15-45(8)63(58(94-13)39-59(84)83-38-24-32-57(83)65(95-14)46(9)66(86)76-47(10)64(85)49-25-17-16-18-26-49)81(11)70(90)61(43(4)5)79-69(89)62(44(6)7)82(12)73(93)97-40-48-33-35-50(36-34-48)77-67(87)56(31-23-37-75-71(74)91)78-68(88)60(42(2)3)80-72(92)96-41-55-53-29-21-19-27-51(53)52-28-20-22-30-54(52)55/h16-22,25-30,33-36,42-47,55-58,60-65,85H,15,23-24,31-32,37-41H2,1-14H3,(H,76,86)(H,77,87)(H,78,88)(H,79,89)(H,80,92)(H3,74,75,91)/t45-,46+,47+,56-,57-,58+,60-,61-,62-,63-,64+,65+/m0/s1
InChIKey
RHQGFVOXIOMBMC-UUMMFNFXSA-N
Chemical Structure
2D Structure
2D structure of Fmoc-Val-Cit-PAB-MMAE
CAS: 1350456-56-2
CID: 118986648
Formula: C73H104N10O14
MW: 1345.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1345.7
XLogP38.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count36
Exact Mass1344.77334803
Monoisotopic Mass1344.77334803
Topological Polar Surface Area319 Ų
Heavy Atom Count97
Formal Charge0
Complexity2530
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

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