tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C38H43ClFN7O7 — CID 171490229

About tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171490229) has the molecular formula C38H43ClFN7O7 and a molecular weight of 764.25 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 171490229
• Molecular Formula: C38H43ClFN7O7
• Molecular Weight: 764.25 g/mol
• Exact Mass: 763.29
• IUPAC Name: tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2F)ncc1CNCCO
• InChI: InChI=1S/C38H43ClFN7O7/c1-38(2,3)54-37(51)47(21-24-10-12-31(49)44-24)20-22-9-11-27(46-36(22)53-5)25-13-14-42-34(32(25)39)26-7-6-8-28(33(26)40)45-35(50)29-17-30(52-4)23(19-43-29)18-41-15-16-48/h6-9,11,13-14,17,19,24,41,48H,10,12,15-16,18,20-21H2,1-5H3,(H,44,49)(H,45,50)/t24-/m0/s1
• InChIKey: INZKAGXYBLCJHF-DEOSSOPVSA-N
• XLogP: 5.37
• TPSA: 177.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.25
LogP ≤ 5	5.37
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-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171490229) is tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2F)ncc1CNCCO.

What is the InChIKey of tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is INZKAGXYBLCJHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H43ClFN7O7/c1-38(2,3)54-37(51)47(21-24-10-12-31(49)44-24)20-22-9-11-27(46-36(22)53-5)25-13-14-42-34(32(25)39)26-7-6-8-28(33(26)40)45-35(50)29-17-30(52-4)23(19-43-29)18-41-15-16-48/h6-9,11,13-14,17,19,24,41,48H,10,12,15-16,18,20-21H2,1-5H3,(H,44,49)(H,45,50)/t24-/m0/s1.

What are the key properties of tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 764.25 g/mol, XLogP of 5.37, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171490229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).