tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

C31H42N8O4S — CID 168909486

About tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (PubChem CID 168909486) has the molecular formula C31H42N8O4S and a molecular weight of 622.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
• PubChem CID: 168909486
• Molecular Formula: C31H42N8O4S
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.30
• IUPAC Name: tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
• SMILES: [H]/N=C(\CC(O)(O)c1ccnc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1)[C@@]1(C=C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
• InChI: InChI=1S/C31H42N8O4S/c1-7-30(12-8-10-22-25(30)21(19-32)26(44-22)35-20-37(5)6)23(33)18-31(41,42)24-11-13-34-27(36-24)38-14-9-15-39(17-16-38)28(40)43-29(2,3)4/h7,11,13,20,33,41-42H,1,8-10,12,14-18H2,2-6H3/b33-23+,35-20+/t30-/m1/s1
• InChIKey: HFEKVJABGLFXLK-XNUHIRJDSA-N
• XLogP: 4.09
• TPSA: 162.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (CID 168909486) is tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is [H]/N=C(\CC(O)(O)c1ccnc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1)[C@@]1(C=C)CCCc2sc(/N=C/N(C)C)c(C#N)c21.

What is the InChIKey of tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?

The InChIKey is HFEKVJABGLFXLK-XNUHIRJDSA-N. The full InChI is InChI=1S/C31H42N8O4S/c1-7-30(12-8-10-22-25(30)21(19-32)26(44-22)35-20-37(5)6)23(33)18-31(41,42)24-11-13-34-27(36-24)38-14-9-15-39(17-16-38)28(40)43-29(2,3)4/h7,11,13,20,33,41-42H,1,8-10,12,14-18H2,2-6H3/b33-23+,35-20+/t30-/m1/s1.

What are the key properties of tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 622.80 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168909486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).