tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate

C35H42N8O7 — CID 156689944

About tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate (PubChem CID 156689944) has the molecular formula C35H42N8O7 and a molecular weight of 686.77 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate
• PubChem CID: 156689944
• Molecular Formula: C35H42N8O7
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.32
• IUPAC Name: tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate
• SMILES: CN(CCCCCO)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(C5(CNC(=O)OC(C)(C)C)CC5)c4)n3)c(C(N)=O)n2)cc1
• InChI: InChI=1S/C35H42N8O7/c1-34(2,3)50-33(48)38-21-35(13-14-35)27-18-23(12-15-37-27)31-40-26(20-49-31)30(46)39-25-19-43(41-28(25)29(36)45)24-10-8-22(9-11-24)32(47)42(4)16-6-5-7-17-44/h8-12,15,18-20,44H,5-7,13-14,16-17,21H2,1-4H3,(H2,36,45)(H,38,48)(H,39,46)
• InChIKey: ZPVILQPDSAYMTO-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 207.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate (CID 156689944) is tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate is CN(CCCCCO)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(C5(CNC(=O)OC(C)(C)C)CC5)c4)n3)c(C(N)=O)n2)cc1.

What is the InChIKey of tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate?

The InChIKey is ZPVILQPDSAYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O7/c1-34(2,3)50-33(48)38-21-35(13-14-35)27-18-23(12-15-37-27)31-40-26(20-49-31)30(46)39-25-19-43(41-28(25)29(36)45)24-10-8-22(9-11-24)32(47)42(4)16-6-5-7-17-44/h8-12,15,18-20,44H,5-7,13-14,16-17,21H2,1-4H3,(H2,36,45)(H,38,48)(H,39,46).

What are the key properties of tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate?

tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate has a molecular weight of 686.77 g/mol, XLogP of 4.06, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 156689944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).