tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H42ClN3O5 — CID 165118897

About tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165118897) has the molecular formula C34H42ClN3O5 and a molecular weight of 608.18 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 165118897
• Molecular Formula: C34H42ClN3O5
• Molecular Weight: 608.18 g/mol
• Exact Mass: 607.28
• IUPAC Name: tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H42ClN3O5/c1-22-20-26(9-11-27(22)23-12-16-37(17-13-23)31(40)42-33(2,3)4)36-30(39)25-8-10-28(29(35)21-25)24-14-18-38(19-15-24)32(41)43-34(5,6)7/h8-12,14,20-21H,13,15-19H2,1-7H3,(H,36,39)
• InChIKey: VMPFKOPLVUKPOG-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.18
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165118897) is tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VMPFKOPLVUKPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O5/c1-22-20-26(9-11-27(22)23-12-16-37(17-13-23)31(40)42-33(2,3)4)36-30(39)25-8-10-28(29(35)21-25)24-14-18-38(19-15-24)32(41)43-34(5,6)7/h8-12,14,20-21H,13,15-19H2,1-7H3,(H,36,39).

What are the key properties of tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 608.18 g/mol, XLogP of 7.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165118897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).