tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate

C26H38N8O3S — CID 170183971

About tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate

tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate (PubChem CID 170183971) has the molecular formula C26H38N8O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
• PubChem CID: 170183971
• Molecular Formula: C26H38N8O3S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.28
• IUPAC Name: tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
• SMILES: [H]/N=C(/NC(=O)[C@@]1(C)CCCc2sc(N)c(N)c21)c1nccc(N2CCCN(C(=O)OC(C)(C)C)C[C@@H]2C)n1
• InChI: InChI=1S/C26H38N8O3S/c1-15-14-33(24(36)37-25(2,3)4)12-7-13-34(15)17-9-11-30-22(31-17)20(28)32-23(35)26(5)10-6-8-16-18(26)19(27)21(29)38-16/h9,11,15H,6-8,10,12-14,27,29H2,1-5H3,(H2,28,32,35)/t15-,26-/m0/s1
• InChIKey: FJWGVNHECRXVIS-HAWMADMCSA-N
• XLogP: 3.27
• TPSA: 163.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate (CID 170183971) is tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate is [H]/N=C(/NC(=O)[C@@]1(C)CCCc2sc(N)c(N)c21)c1nccc(N2CCCN(C(=O)OC(C)(C)C)C[C@@H]2C)n1.

What is the InChIKey of tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?

The InChIKey is FJWGVNHECRXVIS-HAWMADMCSA-N. The full InChI is InChI=1S/C26H38N8O3S/c1-15-14-33(24(36)37-25(2,3)4)12-7-13-34(15)17-9-11-30-22(31-17)20(28)32-23(35)26(5)10-6-8-16-18(26)19(27)21(29)38-16/h9,11,15H,6-8,10,12-14,27,29H2,1-5H3,(H2,28,32,35)/t15-,26-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?

tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 542.71 g/mol, XLogP of 3.27, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 170183971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).