tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C42H58N6O5 — CID 154660867

About tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 154660867) has the molecular formula C42H58N6O5 and a molecular weight of 726.96 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 154660867
• Molecular Formula: C42H58N6O5
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.45
• IUPAC Name: tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: C/C(=N\C1CCC(CCCCc2ccccc2)C1)c1ccc(C2=NCC=C([C@@H]3CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)ON2)cc1
• InChI: InChI=1S/C42H58N6O5/c1-29(44-35-22-17-31(27-35)16-12-11-15-30-13-9-8-10-14-30)32-18-20-33(21-19-32)37-43-25-23-36(53-47-37)34-24-26-48(28-34)38(45-39(49)51-41(2,3)4)46-40(50)52-42(5,6)7/h8-10,13-14,18-21,23,31,34-35H,11-12,15-17,22,24-28H2,1-7H3,(H,43,47)(H,45,46,49,50)/b44-29+/t31?,34-,35?/m1/s1
• InChIKey: VJQKFIGVDVPTSE-KRAFDHQPSA-N
• XLogP: 8.38
• TPSA: 126.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 154660867) is tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is C/C(=N\C1CCC(CCCCc2ccccc2)C1)c1ccc(C2=NCC=C([C@@H]3CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)ON2)cc1.

What is the InChIKey of tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is VJQKFIGVDVPTSE-KRAFDHQPSA-N. The full InChI is InChI=1S/C42H58N6O5/c1-29(44-35-22-17-31(27-35)16-12-11-15-30-13-9-8-10-14-30)32-18-20-33(21-19-32)37-43-25-23-36(53-47-37)34-24-26-48(28-34)38(45-39(49)51-41(2,3)4)46-40(50)52-42(5,6)7/h8-10,13-14,18-21,23,31,34-35H,11-12,15-17,22,24-28H2,1-7H3,(H,43,47)(H,45,46,49,50)/b44-29+/t31?,34-,35?/m1/s1.

What are the key properties of tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 726.96 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 154660867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).