Maraciclatide
Basic information
- CAS
489427-17-0- Standard SMILES
CC(=NO)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2)CCNC(C)(C)C(C)=NO- InChIKey
OTOMOKKNHNZSBB-CQSZQERZSA-N- Molecular formula
- C72H120N20O21S3
- Average molar mass
- 1,698 g/mol
- Monoisotopic mass
- 1,696.80990444
Overview
structure in first source
Names & identifiers
- Preferred name
- Maraciclatide
- IUPAC
- 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[(3-hydroxyimino-2-methylbutan-2-yl)amino]-3-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
Names & synonyms
MARACICLATIDEN9A1HIM7BA489427-17-0NC100692NC-100692maraciclatidumRefChem:155764maraciclatidaUNII-N9A1HIM7BAMaraciclatide [USAN:INN]MARACICLATIDE [INN]MARACICLATIDE [USAN]
Show more names
MARACICLATIDE [WHO-DD]orb1983706Q27284738
Database identifiers
- CAS
489427-17-0- PubChem CID
- 73050806
- ChEMBL
CHEMBL3989765- UNII
- N9A1HIM7BA
Properties
Computed structural properties
- XLogP
- -6.9
- Topological polar surface area
- 696 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 29
- Rotatable bonds
- 47
- Heavy atoms
- 116
- Formal charge
- 0
- Complexity
- 3,210
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Related reactions
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Compound notes
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