[3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate

C44H48ClF2N3O9S — CID 89046169

IUPAC[3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cccc(CN(C(=O)C2(C)C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)CC2N3C(=O)Oc2cccc(CON(O)O)c2)C2CC2)c1C
InChIInChI=1S/C44H48ClF2N3O9S/c1-27-31(9-5-11-38(27)56-3)23-48(32-16-17-32)42(51)44(2)35(30-14-12-28(13-15-30)8-6-20-57-41-37(47)19-18-36(46)40(41)45)22-33-25-60(55)26-39(44)49(33)43(52)59-34-10-4-7-29(21-34)24-58-50(53)54/h4-5,7,9-15,18-19,21,32-33,35,39,53-54H,6,8,16-17,20,22-26H2,1-3H3
InChIKeyODLGVRNKSOTRMA-UHFFFAOYSA-N
MW868.40 g/mol
LogP8.14
Rot. Bonds15

About [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate

[3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 89046169) has the molecular formula C44H48ClF2N3O9S and a molecular weight of 868.40 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name[3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID89046169
Molecular FormulaC44H48ClF2N3O9S
Molecular Weight868.40 g/mol
Exact Mass867.28
IUPAC Name[3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cccc(CN(C(=O)C2(C)C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)CC2N3C(=O)Oc2cccc(CON(O)O)c2)C2CC2)c1C
InChIInChI=1S/C44H48ClF2N3O9S/c1-27-31(9-5-11-38(27)56-3)23-48(32-16-17-32)42(51)44(2)35(30-14-12-28(13-15-30)8-6-20-57-41-37(47)19-18-36(46)40(41)45)22-33-25-60(55)26-39(44)49(33)43(52)59-34-10-4-7-29(21-34)24-58-50(53)54/h4-5,7,9-15,18-19,21,32-33,35,39,53-54H,6,8,16-17,20,22-26H2,1-3H3
InChIKeyODLGVRNKSOTRMA-UHFFFAOYSA-N
XLogP8.14
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.40
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 89046169) is [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cccc(CN(C(=O)C2(C)C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)CC2N3C(=O)Oc2cccc(CON(O)O)c2)C2CC2)c1C.
What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ODLGVRNKSOTRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClF2N3O9S/c1-27-31(9-5-11-38(27)56-3)23-48(32-16-17-32)42(51)44(2)35(30-14-12-28(13-15-30)8-6-20-57-41-37(47)19-18-36(46)40(41)45)22-33-25-60(55)26-39(44)49(33)43(52)59-34-10-4-7-29(21-34)24-58-50(53)54/h4-5,7,9-15,18-19,21,32-33,35,39,53-54H,6,8,16-17,20,22-26H2,1-3H3.
What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
[3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 868.40 g/mol, XLogP of 8.14, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dihydroxyamino)oxymethyl]phenyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-6-methyl-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 89046169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).