[(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

C55H60N12O7S — CID 158801753

About [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

[(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (PubChem CID 158801753) has the molecular formula C55H60N12O7S and a molecular weight of 1033.23 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 158801753
• Molecular Formula: C55H60N12O7S
• Molecular Weight: 1033.23 g/mol
• Exact Mass: 1032.44
• IUPAC Name: [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc(NC(C)C)cc2)c2cnc3[nH]ccc3n12.CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc(NC(C)C)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
• InChI: InChI=1S/C32H34N6O5S.C23H26N6O2/c1-19(2)34-24-10-8-23(9-11-24)30-29-17-33-31-27(14-15-37(31)44(41,42)26-12-6-20(3)7-13-26)38(29)32(35-30)28-16-25(43-22(5)40)18-36(28)21(4)39;1-13(2)26-16-6-4-15(5-7-16)21-20-11-25-22-18(8-9-24-22)29(20)23(27-21)19-10-17(31)12-28(19)14(3)30/h6-15,17,19,25,28,34H,16,18H2,1-5H3;4-9,11,13,17,19,24,26,31H,10,12H2,1-3H3/t25-,28-;17-,19-/m11/s1
• InChIKey: ITOODEDDVWWQIP-CYYXTVPOSA-N
• XLogP: 8.29
• TPSA: 226.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.23
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (CID 158801753) is [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc(NC(C)C)cc2)c2cnc3[nH]ccc3n12.CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc(NC(C)C)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is ITOODEDDVWWQIP-CYYXTVPOSA-N. The full InChI is InChI=1S/C32H34N6O5S.C23H26N6O2/c1-19(2)34-24-10-8-23(9-11-24)30-29-17-33-31-27(14-15-37(31)44(41,42)26-12-6-20(3)7-13-26)38(29)32(35-30)28-16-25(43-22(5)40)18-36(28)21(4)39;1-13(2)26-16-6-4-15(5-7-16)21-20-11-25-22-18(8-9-24-22)29(20)23(27-21)19-10-17(31)12-28(19)14(3)30/h6-15,17,19,25,28,34H,16,18H2,1-5H3;4-9,11,13,17,19,24,26,31H,10,12H2,1-3H3/t25-,28-;17-,19-/m11/s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?

[(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1033.23 g/mol, XLogP of 8.29, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158801753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).