Basic information
- CAS
268741-43-1- Standard SMILES
CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21- InChIKey
SPSGYTWOIGAABK-DQEYMECFSA-N- Molecular formula
- C30H41N3O10P2
- Average molar mass
- 665.6 g/mol
- Monoisotopic mass
- 665.22671851
Names & identifiers
- Preferred name
- AP-22408
- IUPAC
- [4-[(2S)-2-acetamido-3-[[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxopropyl]-2-phosphonophenyl]phosphonic acid
Names & synonyms
AP-22408268741-43-13U3L5QR4KVPhosphonic acid, (4-((2S)-2-(acetylamino)-3-(((5S)-3-(aminocarbonyl)-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-yl)amino)-3-oxopropyl)-1,2-phenylene)bis-Phosphonic acid, P,P'-(4-((2S)-2-(acetylamino)-3-(((5S)-3-(aminocarbonyl)-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-yl)amino)-3-oxopropyl)-1,2-phenylene)bis-(5-((2S)-2-(((5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo(7)annulen-5-yl)carbamoyl)-2-acetamidoethyl)-2-phosphonophenyl)phosphonic acid{5-[(2S)-2-{[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acidRefChem:558383UNII-3U3L5QR4KVAP22408[4-[(2S)-2-acetamido-3-[[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxopropyl]-2-phosphonophenyl]phosphonic acid{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
Show more names
CC1SCHEMBL7245569SCHEMBL29432639AKOS040750536DB01830HY-125064NS00069700Q27258034
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 226 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,140
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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