tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate

C43H61N5O4 — CID 123614691

About tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 123614691) has the molecular formula C43H61N5O4 and a molecular weight of 711.99 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
• PubChem CID: 123614691
• Molecular Formula: C43H61N5O4
• Molecular Weight: 711.99 g/mol
• Exact Mass: 711.47
• IUPAC Name: tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
• SMILES: CCC(C)(C)C(CC)(NC(=O)OC(C)(C)C)C1=NC=C(c2ccc(-c3ccc(-c4cnc(C(NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)CC1C
• InChI: InChI=1S/C43H61N5O4/c1-14-42(12,13)43(15-2,48-39(50)52-41(9,10)11)36-28(5)24-33(25-44-36)31-18-16-29(17-19-31)30-20-22-32(23-21-30)34-26-45-37(46-34)35(27(3)4)47-38(49)51-40(6,7)8/h16-23,25-28,35H,14-15,24H2,1-13H3,(H,45,46)(H,47,49)(H,48,50)
• InChIKey: VMNVYNBFVJBSGC-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 117.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.99
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate (CID 123614691) is tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate is CCC(C)(C)C(CC)(NC(=O)OC(C)(C)C)C1=NC=C(c2ccc(-c3ccc(-c4cnc(C(NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)CC1C.

What is the InChIKey of tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

The InChIKey is VMNVYNBFVJBSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N5O4/c1-14-42(12,13)43(15-2,48-39(50)52-41(9,10)11)36-28(5)24-33(25-44-36)31-18-16-29(17-19-31)30-20-22-32(23-21-30)34-26-45-37(46-34)35(27(3)4)47-38(49)51-40(6,7)8/h16-23,25-28,35H,14-15,24H2,1-13H3,(H,45,46)(H,47,49)(H,48,50).

What are the key properties of tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 711.99 g/mol, XLogP of 10.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 123614691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).