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

C38H43Cl2N7O6 — CID 171489700

About tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-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-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171489700) has the molecular formula C38H43Cl2N7O6 and a molecular weight of 764.71 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-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-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 171489700
• Molecular Formula: C38H43Cl2N7O6
• Molecular Weight: 764.71 g/mol
• Exact Mass: 763.27
• IUPAC Name: tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COCCNCc1ccc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)nc1
• InChI: InChI=1S/C38H43Cl2N7O6/c1-38(2,3)53-37(50)47(22-25-11-14-31(48)44-25)21-24-10-13-28(46-36(24)52-5)26-15-16-42-34(33(26)40)27-7-6-8-29(32(27)39)45-35(49)30-12-9-23(20-43-30)19-41-17-18-51-4/h6-10,12-13,15-16,20,25,41H,11,14,17-19,21-22H2,1-5H3,(H,44,48)(H,45,49)/t25-/m0/s1
• InChIKey: WYQKBUJGSDKMNX-VWLOTQADSA-N
• XLogP: 6.53
• TPSA: 156.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.71
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-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-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171489700) is tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-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-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-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-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COCCNCc1ccc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)nc1.

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

The InChIKey is WYQKBUJGSDKMNX-VWLOTQADSA-N. The full InChI is InChI=1S/C38H43Cl2N7O6/c1-38(2,3)53-37(50)47(22-25-11-14-31(48)44-25)21-24-10-13-28(46-36(24)52-5)26-15-16-42-34(33(26)40)27-7-6-8-29(32(27)39)45-35(49)30-12-9-23(20-43-30)19-41-17-18-51-4/h6-10,12-13,15-16,20,25,41H,11,14,17-19,21-22H2,1-5H3,(H,44,48)(H,45,49)/t25-/m0/s1.

What are the key properties of tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-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-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 764.71 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[[5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171489700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).