tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C44H65N7O9 — CID 165118130

About tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118130) has the molecular formula C44H65N7O9 and a molecular weight of 836.04 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165118130
• Molecular Formula: C44H65N7O9
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.48
• IUPAC Name: tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C/NC(=O)OC(C)(C)C.CN(C)CCc1ccc(NC(=O)c2ccc(C3=CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)cc1
• InChI: InChI=1S/C33H45N5O5.C11H20N2O4/c1-32(2,3)42-30(40)35-29(36-31(41)43-33(4,5)6)38-21-18-25(19-22-38)24-11-13-26(14-12-24)28(39)34-27-15-9-23(10-16-27)17-20-37(7)8;1-10(2,3)16-8(14)12-7-13-9(15)17-11(4,5)6/h9-16,18H,17,19-22H2,1-8H3,(H,34,39)(H,35,36,40,41);7H,1-6H3,(H,12,13,14,15)
• InChIKey: BUWNFMDJWKWLTB-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 189.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118130) is tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

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

The canonical SMILES for tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C/NC(=O)OC(C)(C)C.CN(C)CCc1ccc(NC(=O)c2ccc(C3=CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)cc1.

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

The InChIKey is BUWNFMDJWKWLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5.C11H20N2O4/c1-32(2,3)42-30(40)35-29(36-31(41)43-33(4,5)6)38-21-18-25(19-22-38)24-11-13-26(14-12-24)28(39)34-27-15-9-23(10-16-27)17-20-37(7)8;1-10(2,3)16-8(14)12-7-13-9(15)17-11(4,5)6/h9-16,18H,17,19-22H2,1-8H3,(H,34,39)(H,35,36,40,41);7H,1-6H3,(H,12,13,14,15).

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

tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 836.04 g/mol, XLogP of 8.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).