tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C41H43Cl2N7O6 — CID 166515797

About tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 166515797) has the molecular formula C41H43Cl2N7O6 and a molecular weight of 800.74 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 166515797
• Molecular Formula: C41H43Cl2N7O6
• Molecular Weight: 800.74 g/mol
• Exact Mass: 799.27
• IUPAC Name: tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN[C@@H](C)C(N)=O)cnc5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H43Cl2N7O6/c1-23(37(44)52)45-19-26-20-46-33-18-24(16-17-50(33)39(26)53)28-8-6-9-29(35(28)42)30-10-7-11-31(36(30)43)32-14-12-25(38(48-32)55-5)21-49(40(54)56-41(2,3)4)22-27-13-15-34(51)47-27/h6-12,14,16-18,20,23,27,45H,13,15,19,21-22H2,1-5H3,(H2,44,52)(H,47,51)/t23-,27-/m0/s1
• InChIKey: KLKCCXDVWZRMQD-HOFKKMOUSA-N
• XLogP: 6.39
• TPSA: 170.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.74
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 166515797) is tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN[C@@H](C)C(N)=O)cnc5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is KLKCCXDVWZRMQD-HOFKKMOUSA-N. The full InChI is InChI=1S/C41H43Cl2N7O6/c1-23(37(44)52)45-19-26-20-46-33-18-24(16-17-50(33)39(26)53)28-8-6-9-29(35(28)42)30-10-7-11-31(36(30)43)32-14-12-25(38(48-32)55-5)21-49(40(54)56-41(2,3)4)22-27-13-15-34(51)47-27/h6-12,14,16-18,20,23,27,45H,13,15,19,21-22H2,1-5H3,(H2,44,52)(H,47,51)/t23-,27-/m0/s1.

What are the key properties of tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 800.74 g/mol, XLogP of 6.39, 12 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-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166515797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).