tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C35H35Cl2N5O6 — CID 139429805

About tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 139429805) has the molecular formula C35H35Cl2N5O6 and a molecular weight of 692.60 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 139429805
• Molecular Formula: C35H35Cl2N5O6
• Molecular Weight: 692.60 g/mol
• Exact Mass: 691.20
• IUPAC Name: tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C35H35Cl2N5O6/c1-35(2,3)48-34(45)42(17-21-13-15-29(44)39-21)18-28-33(47-5)41-27(16-38-28)25-11-7-9-23(31(25)37)22-8-6-10-24(30(22)36)26-14-12-20(19-43)32(40-26)46-4/h6-12,14,16,19,21H,13,15,17-18H2,1-5H3,(H,39,44)/t21-/m0/s1
• InChIKey: ZBCXQDHDZQSWCU-NRFANRHFSA-N
• XLogP: 7.02
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 139429805) is tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is ZBCXQDHDZQSWCU-NRFANRHFSA-N. The full InChI is InChI=1S/C35H35Cl2N5O6/c1-35(2,3)48-34(45)42(17-21-13-15-29(44)39-21)18-28-33(47-5)41-27(16-38-28)25-11-7-9-23(31(25)37)22-8-6-10-24(30(22)36)26-14-12-20(19-43)32(40-26)46-4/h6-12,14,16,19,21H,13,15,17-18H2,1-5H3,(H,39,44)/t21-/m0/s1.

What are the key properties of tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 692.60 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 139429805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).