tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C48H62N8O10 — CID 175843324

About tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 175843324) has the molecular formula C48H62N8O10 and a molecular weight of 911.07 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 175843324
• Molecular Formula: C48H62N8O10
• Molecular Weight: 911.07 g/mol
• Exact Mass: 910.46
• IUPAC Name: tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CC=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C48H62N8O10/c1-45(2,3)63-41(59)52-39(53-42(60)64-46(4,5)6)49-29-30-13-21-35(22-14-30)50-37(57)33-15-17-34(18-16-33)38(58)51-36-23-19-31(20-24-36)32-25-27-56(28-26-32)40(54-43(61)65-47(7,8)9)55-44(62)66-48(10,11)12/h13-25H,26-29H2,1-12H3,(H,50,57)(H,51,58)(H,54,55,61,62)(H2,49,52,53,59,60)
• InChIKey: BEWQLMNTAPLQNH-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 227.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.07
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 175843324) is tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CC=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc4)cc3)cc2)CC1.

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

The InChIKey is BEWQLMNTAPLQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N8O10/c1-45(2,3)63-41(59)52-39(53-42(60)64-46(4,5)6)49-29-30-13-21-35(22-14-30)50-37(57)33-15-17-34(18-16-33)38(58)51-36-23-19-31(20-24-36)32-25-27-56(28-26-32)40(54-43(61)65-47(7,8)9)55-44(62)66-48(10,11)12/h13-25H,26-29H2,1-12H3,(H,50,57)(H,51,58)(H,54,55,61,62)(H2,49,52,53,59,60).

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

tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 911.07 g/mol, XLogP of 9.00, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 175843324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).