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

C36H50N4O7S — CID 69085913

About ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 69085913) has the molecular formula C36H50N4O7S and a molecular weight of 682.88 g/mol. Its IUPAC name is ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 69085913
• Molecular Formula: C36H50N4O7S
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.34
• IUPAC Name: ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: COc1cccc(CN(C(=O)C2=C(c3nc(C)c(CCO)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)OC(C)(C)C)C2CC2)c1C
• InChI: InChI=1S/C36H50N4O7S/c1-21-23(11-10-12-28(21)45-9)18-39(24-13-14-24)32(42)30-26(31-37-22(2)29(48-31)15-16-41)17-25-19-38(33(43)46-35(3,4)5)20-27(30)40(25)34(44)47-36(6,7)8/h10-12,24-25,27,41H,13-20H2,1-9H3/t25?,27-/m1/s1
• InChIKey: YNZIIHPSQOLPRU-ZCJYOONXSA-N
• XLogP: 5.88
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 69085913) is ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is COc1cccc(CN(C(=O)C2=C(c3nc(C)c(CCO)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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is YNZIIHPSQOLPRU-ZCJYOONXSA-N. The full InChI is InChI=1S/C36H50N4O7S/c1-21-23(11-10-12-28(21)45-9)18-39(24-13-14-24)32(42)30-26(31-37-22(2)29(48-31)15-16-41)17-25-19-38(33(43)46-35(3,4)5)20-27(30)40(25)34(44)47-36(6,7)8/h10-12,24-25,27,41H,13-20H2,1-9H3/t25?,27-/m1/s1.

What are the key properties of ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 682.88 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 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-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 69085913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).