tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

C27H35N5O2S — CID 177093049

About tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 177093049) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 177093049
• Molecular Formula: C27H35N5O2S
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.25
• IUPAC Name: tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(c2ccc(C3CC3CN)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C27H35N5O2S/c1-14-15(2)35-26-23(14)24(18-9-7-17(8-10-18)20-11-19(20)13-28)31-21(25(30)32(26)16(3)29)12-22(33)34-27(4,5)6/h7-10,19-21,29-30H,11-13,28H2,1-6H3/b29-16+,30-25+/t19?,20?,21-/m0/s1
• InChIKey: UFTURMXDUBBNGA-FFQIHSMCSA-N
• XLogP: 5.16
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 177093049) is tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(c2ccc(C3CC3CN)cc2)c2c1sc(C)c2C.

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

The InChIKey is UFTURMXDUBBNGA-FFQIHSMCSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-14-15(2)35-26-23(14)24(18-9-7-17(8-10-18)20-11-19(20)13-28)31-21(25(30)32(26)16(3)29)12-22(33)34-27(4,5)6/h7-10,19-21,29-30H,11-13,28H2,1-6H3/b29-16+,30-25+/t19?,20?,21-/m0/s1.

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

tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 493.68 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 177093049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).