tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C39H55N7O10 — CID 158390697

About tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 158390697) has the molecular formula C39H55N7O10 and a molecular weight of 781.91 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 158390697
• Molecular Formula: C39H55N7O10
• Molecular Weight: 781.91 g/mol
• Exact Mass: 781.40
• IUPAC Name: tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(CCOc1cccc(-c2cc(C#N)ccc2OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H55N7O10/c1-36(2,3)53-32(47)43-30(41)45(34(49)55-38(7,8)9)18-20-51-27-15-13-14-26(23-27)28-22-25(24-40)16-17-29(28)52-21-19-46(35(50)56-39(10,11)12)31(42)44-33(48)54-37(4,5)6/h13-17,22-23H,18-21H2,1-12H3,(H2,41,43,47)(H2,42,44,48)
• InChIKey: GWXSJGZXKZRTMW-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 225.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.91
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 158390697) is tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCOc1cccc(-c2cc(C#N)ccc2OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is GWXSJGZXKZRTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N7O10/c1-36(2,3)53-32(47)43-30(41)45(34(49)55-38(7,8)9)18-20-51-27-15-13-14-26(23-27)28-22-25(24-40)16-17-29(28)52-21-19-46(35(50)56-39(10,11)12)31(42)44-33(48)54-37(4,5)6/h13-17,22-23H,18-21H2,1-12H3,(H2,41,43,47)(H2,42,44,48).

What are the key properties of tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 781.91 g/mol, XLogP of 7.38, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 158390697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).