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

C38H41ClN6O6 — CID 171489753

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

tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171489753) has the molecular formula C38H41ClN6O6 and a molecular weight of 713.24 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-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-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 171489753
• Molecular Formula: C38H41ClN6O6
• Molecular Weight: 713.24 g/mol
• Exact Mass: 712.28
• IUPAC Name: tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: C=Cc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2C)ncc1OC
• InChI: InChI=1S/C38H41ClN6O6/c1-8-23-18-30(41-19-31(23)49-6)35(47)43-28-11-9-10-26(22(28)2)34-33(39)27(16-17-40-34)29-14-12-24(36(44-29)50-7)20-45(37(48)51-38(3,4)5)21-25-13-15-32(46)42-25/h8-12,14,16-19,25H,1,13,15,20-21H2,2-7H3,(H,42,46)(H,43,47)/t25-/m0/s1
• InChIKey: TUZAADOEAKXREC-VWLOTQADSA-N
• XLogP: 7.10
• TPSA: 144.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.24
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-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-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171489753) is tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-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-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-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-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is C=Cc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2C)ncc1OC.

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

The InChIKey is TUZAADOEAKXREC-VWLOTQADSA-N. The full InChI is InChI=1S/C38H41ClN6O6/c1-8-23-18-30(41-19-31(23)49-6)35(47)43-28-11-9-10-26(22(28)2)34-33(39)27(16-17-40-34)29-14-12-24(36(44-29)50-7)20-45(37(48)51-38(3,4)5)21-25-13-15-32(46)42-25/h8-12,14,16-19,25H,1,13,15,20-21H2,2-7H3,(H,42,46)(H,43,47)/t25-/m0/s1.

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

tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 713.24 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[3-chloro-2-[3-[(4-ethenyl-5-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171489753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).