1. Primary Information
| English name: | Acetylene-linker-Val-Cit-PABC-MMAE |
| CAS No.: | 1411977-95-1 |
| Molecular formula: | C67H106N10O16 |
| Molecular weight: | 1307.6 g/mol |
| SMILES: | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)COCCOCCOCC#C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 96% | 2800 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]butanoyl]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
4.2 InChI
InChI=1S/C67H106N10O16/c1-16-33-90-34-35-91-36-37-92-40-53(78)73-55(41(3)4)63(83)72-50(25-21-31-69-66(68)86)62(82)71-49-29-27-47(28-30-49)39-93-67(87)76(13)57(43(7)8)64(84)74-56(42(5)6)65(85)75(12)58(44(9)17-2)52(88-14)38-54(79)77-32-22-26-51(77)60(89-15)45(10)61(81)70-46(11)59(80)48-23-19-18-20-24-48/h1,18-20,23-24,27-30,41-46,50-52,55-60,80H,17,21-22,25-26,31-40H2,2-15H3,(H,70,81)(H,71,82)(H,72,83)(H,73,78)(H,74,84)(H3,68,69,86)/t44-,45+,46+,50-,51-,52+,55-,56-,57-,58-,59+,60+/m0/s1
4.3 InChIKey
HJNJEHBZUVWTEJ-MKXMLHHLSA-N
4.4 Canonical SMILES
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)COCCOCCOCC#C
4.5 Isomeric 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)COCCOCCOCC#C
