tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate

C27H33N5O5S — CID 165369566

About tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 165369566) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 165369566
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate
• SMILES: Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)c2c1
• InChI: InChI=1S/C27H33N5O5S/c1-17-9-10-20-19(13-17)24(28-21-15-32(16-22(21)33)26(34)37-27(2,3)4)30-25(29-20)31-11-12-38(35,36)23-8-6-5-7-18(23)14-31/h5-10,13,21-22,33H,11-12,14-16H2,1-4H3,(H,28,29,30)/t21-,22-/m0/s1
• InChIKey: ZTZUHAXDJGVPFU-VXKWHMMOSA-N
• XLogP: 3.12
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate (CID 165369566) is tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)c2c1.

What is the InChIKey of tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate?

The InChIKey is ZTZUHAXDJGVPFU-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-17-9-10-20-19(13-17)24(28-21-15-32(16-22(21)33)26(34)37-27(2,3)4)30-25(29-20)31-11-12-38(35,36)23-8-6-5-7-18(23)14-31/h5-10,13,21-22,33H,11-12,14-16H2,1-4H3,(H,28,29,30)/t21-,22-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 165369566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).