tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate

C35H49N7O5 — CID 167189321

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate (PubChem CID 167189321) has the molecular formula C35H49N7O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate
• PubChem CID: 167189321
• Molecular Formula: C35H49N7O5
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.38
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate
• SMILES: C/N=C(/NCCc1ccc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)cc1)N(C)C
• InChI: InChI=1S/C35H49N7O5/c1-34(2,3)46-32(44)39-31(40-33(45)47-35(4,5)6)42-22-19-26(20-23-42)25-12-14-27(15-13-25)29(43)38-28-16-10-24(11-17-28)18-21-37-30(36-7)41(8)9/h10-17,19H,18,20-23H2,1-9H3,(H,36,37)(H,38,43)(H,39,40,44,45)
• InChIKey: RJKWHWOWDBLEPL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 136.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate (CID 167189321) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate is C/N=C(/NCCc1ccc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)cc1)N(C)C.

What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate?

The InChIKey is RJKWHWOWDBLEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O5/c1-34(2,3)46-32(44)39-31(40-33(45)47-35(4,5)6)42-22-19-26(20-23-42)25-12-14-27(15-13-25)29(43)38-28-16-10-24(11-17-28)18-21-37-30(36-7)41(8)9/h10-17,19H,18,20-23H2,1-9H3,(H,36,37)(H,38,43)(H,39,40,44,45).

What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate?

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate has a molecular weight of 647.82 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate is sourced from PubChem (CID 167189321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).