Basic information
- CAS
465539-70-2- Standard SMILES
COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1- InChIKey
QGWIQIAWOCJRPI-WSCVWKGISA-N- Molecular formula
- C42H52N4O7S
- Average molar mass
- 757 g/mol
- Monoisotopic mass
- 756.35567118
Names & identifiers
- Preferred name
- Ssr-240612 free base
- IUPAC
- (2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
Names & synonyms
465539-70-2SSR240612 free basessr-240612 free base189R4J5E0FUNII-189R4J5E0F1,3-BENZODIOXOLE-5-PROPANAMIDE, N-((1R)-1-((4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)PHENYL)METHYL)-2-(METHYL(1-METHYLETHYL)AMINO)-2-OXOETHYL)-.BETA.-(((6-METHOXY-2-NAPHTHALENYL)SULFONYL)AMINO)-,(.BETA.R)-D-PHENYLALANINAMIDE, (3R)-3-(1,3-BENZODIOXOL-5-YL)-N-((6-METHOXY-2-NAPHTHALENYL)SULFONYL)-.BETA.-ALANYL-4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)-N-METHYL-N-(1-METHYLETHYL)-RefChem:2031201,3-BENZODIOXOLE-5-PROPANAMIDE, N-((1R)-1-((4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)PHENYL)METHYL)-2-(METHYL(1-METHYLETHYL)AMINO)-2-OXOETHYL)-BETA-(((6-METHOXY-2-NAPHTHALENYL)SULFONYL)AMINO)-,(BETAR)-D-PHENYLALANINAMIDE, (3R)-3-(1,3-BENZODIOXOL-5-YL)-N-((6-METHOXY-2-NAPHTHALENYL)SULFONYL)-BETA-ALANYL-4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)-N-METHYL-N-(1-METHYLETHYL)-(R)-2-((R)-3-(Benzo[d][1,3]dioxol-5-yl)-3-((6-methoxynaphthalene)-2-sulfonamido)propanamido)-3-(4-(((2R,6S)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamideGTPL662
Show more names
SCHEMBL5155983CHEMBL2021721DTXSID7047352NCGC00247955-01(2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamideQ27088878N alpha-[(3R)-3-(1,3-benzodioxol-5-yl)-3-{[(6-methoxynaphthalen-2-yl)sulfonyl]amino}propanoyl]-4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-N-methyl-N-propan-2-yl-D-phenylalaninamideNalpha-[(3R)-3-(2H-1,3-Benzodioxol-5-yl)-3-(6-methoxynaphthalene-2-sulfonamido)propanoyl]-4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-N-methyl-N-(propan-2-yl)-D-phenylalaninamide
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,330
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section277.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2047351]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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