tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

C35H50N10O5S — CID 168833728

About tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 168833728) has the molecular formula C35H50N10O5S and a molecular weight of 722.92 g/mol. Its IUPAC name is tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 168833728
• Molecular Formula: C35H50N10O5S
• Molecular Weight: 722.92 g/mol
• Exact Mass: 722.37
• IUPAC Name: tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: C[C@H]1CN(C2CCOC2)CCCN1c1nc(/C(N)=N/OC(=O)[C@@]2(C)CCCc3sc(N)c(C#N)c32)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C35H50N10O5S/c1-22-20-44(23-9-17-48-21-23)11-7-12-45(22)32-39-25(18-27(40-32)42-13-15-43(16-14-42)33(47)49-34(2,3)4)29(37)41-50-31(46)35(5)10-6-8-26-28(35)24(19-36)30(38)51-26/h18,22-23H,6-17,20-21,38H2,1-5H3,(H2,37,41)/t22-,23?,35-/m0/s1
• InChIKey: KDLASKMQUUNLHK-FWPBNEISSA-N
• XLogP: 3.20
• TPSA: 188.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 168833728) is tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H]1CN(C2CCOC2)CCCN1c1nc(/C(N)=N/OC(=O)[C@@]2(C)CCCc3sc(N)c(C#N)c32)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is KDLASKMQUUNLHK-FWPBNEISSA-N. The full InChI is InChI=1S/C35H50N10O5S/c1-22-20-44(23-9-17-48-21-23)11-7-12-45(22)32-39-25(18-27(40-32)42-13-15-43(16-14-42)33(47)49-34(2,3)4)29(37)41-50-31(46)35(5)10-6-8-26-28(35)24(19-36)30(38)51-26/h18,22-23H,6-17,20-21,38H2,1-5H3,(H2,37,41)/t22-,23?,35-/m0/s1.

What are the key properties of tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 722.92 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168833728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).