(E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide

C31H35ClN6O3S — CID 171527803

About (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide

(E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide (PubChem CID 171527803) has the molecular formula C31H35ClN6O3S and a molecular weight of 607.18 g/mol. Its IUPAC name is (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide
• PubChem CID: 171527803
• Molecular Formula: C31H35ClN6O3S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 606.22
• IUPAC Name: (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CC(NC(=O)/C=C/C(=O)C(C)(C)C)C1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H35ClN6O3S/c1-16-17(2)42-30-27(16)28(19-7-9-20(32)10-8-19)35-23(29-37-36-18(3)38(29)30)15-26(41)34-22-13-21(14-22)33-25(40)12-11-24(39)31(4,5)6/h7-12,21-23H,13-15H2,1-6H3,(H,33,40)(H,34,41)/b12-11+/t21?,22?,23-/m0/s1
• InChIKey: IQXWFCLTDYBWGB-RYJMJENFSA-N
• XLogP: 5.12
• TPSA: 118.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide?

The IUPAC name of (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide (CID 171527803) is (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide.

What is the SMILES notation for (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide?

The canonical SMILES for (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CC(NC(=O)/C=C/C(=O)C(C)(C)C)C1)c1nnc(C)n1-2.

What is the InChIKey of (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide?

The InChIKey is IQXWFCLTDYBWGB-RYJMJENFSA-N. The full InChI is InChI=1S/C31H35ClN6O3S/c1-16-17(2)42-30-27(16)28(19-7-9-20(32)10-8-19)35-23(29-37-36-18(3)38(29)30)15-26(41)34-22-13-21(14-22)33-25(40)12-11-24(39)31(4,5)6/h7-12,21-23H,13-15H2,1-6H3,(H,33,40)(H,34,41)/b12-11+/t21?,22?,23-/m0/s1.

What are the key properties of (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide?

(E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide has a molecular weight of 607.18 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]-5,5-dimethyl-4-oxohex-2-enamide is sourced from PubChem (CID 171527803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).