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

C42H52Cl2N4O7S — CID 68571008

About ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-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-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 68571008) has the molecular formula C42H52Cl2N4O7S and a molecular weight of 827.87 g/mol. Its IUPAC name is ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 68571008
• Molecular Formula: C42H52Cl2N4O7S
• Molecular Weight: 827.87 g/mol
• Exact Mass: 826.29
• IUPAC Name: ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(Cl)cccc4Cl)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)OC(C)(C)C)C2CC2)c1C
• InChI: InChI=1S/C42H52Cl2N4O7S/c1-25-26(12-9-15-33(25)52-8)22-47(27-17-18-27)38(49)36-29(34-21-45-35(56-34)16-11-19-53-37-30(43)13-10-14-31(37)44)20-28-23-46(39(50)54-41(2,3)4)24-32(36)48(28)40(51)55-42(5,6)7/h9-10,12-15,21,27-28,32H,11,16-20,22-24H2,1-8H3/t28?,32-/m1/s1
• InChIKey: KJWPNYMTMULSCT-VCHQGTEKSA-N
• XLogP: 9.35
• TPSA: 110.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.87
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-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-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 68571008) is ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-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-[3-(2,6-dichlorophenoxy)propyl]-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-[3-(2,6-dichlorophenoxy)propyl]-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(CCCOc4c(Cl)cccc4Cl)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-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is KJWPNYMTMULSCT-VCHQGTEKSA-N. The full InChI is InChI=1S/C42H52Cl2N4O7S/c1-25-26(12-9-15-33(25)52-8)22-47(27-17-18-27)38(49)36-29(34-21-45-35(56-34)16-11-19-53-37-30(43)13-10-14-31(37)44)20-28-23-46(39(50)54-41(2,3)4)24-32(36)48(28)40(51)55-42(5,6)7/h9-10,12-15,21,27-28,32H,11,16-20,22-24H2,1-8H3/t28?,32-/m1/s1.

What are the key properties of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-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-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 827.87 g/mol, XLogP of 9.35, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 68571008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).