tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate

C34H41N5O5S — CID 146294940

About tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate

tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate (PubChem CID 146294940) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate
• PubChem CID: 146294940
• Molecular Formula: C34H41N5O5S
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.28
• IUPAC Name: tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)Nc2ccccc2)N=C(c2ccc(OCCCOCC(=O)OC(C)(C)C)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C34H41N5O5S/c1-21-22(2)45-33-30(21)31(24-13-15-26(16-14-24)43-18-10-17-42-20-29(41)44-34(4,5)6)38-27(32(36)39(33)23(3)35)19-28(40)37-25-11-8-7-9-12-25/h7-9,11-16,27,35-36H,10,17-20H2,1-6H3,(H,37,40)/b35-23+,36-32+/t27-/m0/s1
• InChIKey: FKMFAIRWDZTKSB-DTNNZRKKSA-N
• XLogP: 6.52
• TPSA: 137.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate?

The IUPAC name of tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate (CID 146294940) is tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate.

What is the SMILES notation for tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate?

The canonical SMILES for tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)Nc2ccccc2)N=C(c2ccc(OCCCOCC(=O)OC(C)(C)C)cc2)c2c1sc(C)c2C.

What is the InChIKey of tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate?

The InChIKey is FKMFAIRWDZTKSB-DTNNZRKKSA-N. The full InChI is InChI=1S/C34H41N5O5S/c1-21-22(2)45-33-30(21)31(24-13-15-26(16-14-24)43-18-10-17-42-20-29(41)44-34(4,5)6)38-27(32(36)39(33)23(3)35)19-28(40)37-25-11-8-7-9-12-25/h7-9,11-16,27,35-36H,10,17-20H2,1-6H3,(H,37,40)/b35-23+,36-32+/t27-/m0/s1.

What are the key properties of tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate?

tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate has a molecular weight of 631.80 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate is sourced from PubChem (CID 146294940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).