ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C41H49Cl2FN4O8S — CID 69087998

IUPACditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(F)cc4Cl)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)OC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C41H49Cl2FN4O8S/c1-23-24(10-9-11-32(23)52-8)20-47(26-12-13-26)36(49)34-28(33-19-45-37(57-33)54-15-14-53-35-29(42)16-25(44)17-30(35)43)18-27-21-46(38(50)55-40(2,3)4)22-31(34)48(27)39(51)56-41(5,6)7/h9-11,16-17,19,26-27,31H,12-15,18,20-22H2,1-8H3/t27?,31-/m1/s1
InChIKeyYXKMHAYBWGETBB-SLJLDQLWSA-N
MW847.83 g/mol
LogP8.94
Rot. Bonds11

About ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 69087998) has the molecular formula C41H49Cl2FN4O8S and a molecular weight of 847.83 g/mol. Its IUPAC name is ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
PubChem CID69087998
Molecular FormulaC41H49Cl2FN4O8S
Molecular Weight847.83 g/mol
Exact Mass846.26
IUPAC Nameditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(F)cc4Cl)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)OC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C41H49Cl2FN4O8S/c1-23-24(10-9-11-32(23)52-8)20-47(26-12-13-26)36(49)34-28(33-19-45-37(57-33)54-15-14-53-35-29(42)16-25(44)17-30(35)43)18-27-21-46(38(50)55-40(2,3)4)22-31(34)48(27)39(51)56-41(5,6)7/h9-11,16-17,19,26-27,31H,12-15,18,20-22H2,1-8H3/t27?,31-/m1/s1
InChIKeyYXKMHAYBWGETBB-SLJLDQLWSA-N
XLogP8.94
TPSA119.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.83
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The IUPAC name of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 69087998) is ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.
What is the SMILES notation for ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The canonical SMILES for ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is COc1cccc(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(F)cc4Cl)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)OC(C)(C)C)C2CC2)c1C.
What is the InChIKey of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The InChIKey is YXKMHAYBWGETBB-SLJLDQLWSA-N. The full InChI is InChI=1S/C41H49Cl2FN4O8S/c1-23-24(10-9-11-32(23)52-8)20-47(26-12-13-26)36(49)34-28(33-19-45-37(57-33)54-15-14-53-35-29(42)16-25(44)17-30(35)43)18-27-21-46(38(50)55-40(2,3)4)22-31(34)48(27)39(51)56-41(5,6)7/h9-11,16-17,19,26-27,31H,12-15,18,20-22H2,1-8H3/t27?,31-/m1/s1.
What are the key properties of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 847.83 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 69087998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).