tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C44H47Cl2N7O6 — CID 166515338

About tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 166515338) has the molecular formula C44H47Cl2N7O6 and a molecular weight of 840.81 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 166515338
• Molecular Formula: C44H47Cl2N7O6
• Molecular Weight: 840.81 g/mol
• Exact Mass: 839.30
• IUPAC Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC[C@@H]6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H47Cl2N7O6/c1-44(2,3)59-43(57)52(25-30-13-16-38(55)50-30)24-27-11-14-35(51-41(27)58-4)34-10-6-9-33(40(34)46)32-8-5-7-31(39(32)45)26-18-20-53-36(21-26)48-23-28(42(53)56)22-47-19-17-29-12-15-37(54)49-29/h5-11,14,18,20-21,23,29-30,47H,12-13,15-17,19,22,24-25H2,1-4H3,(H,49,54)(H,50,55)/t29-,30-/m0/s1
• InChIKey: OTSDCXGPJQDGGD-KYJUHHDHSA-N
• XLogP: 7.18
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.81
LogP ≤ 5	7.18
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-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 166515338) is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC[C@@H]6CCC(=O)N6)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-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is OTSDCXGPJQDGGD-KYJUHHDHSA-N. The full InChI is InChI=1S/C44H47Cl2N7O6/c1-44(2,3)59-43(57)52(25-30-13-16-38(55)50-30)24-27-11-14-35(51-41(27)58-4)34-10-6-9-33(40(34)46)32-8-5-7-31(39(32)45)26-18-20-53-36(21-26)48-23-28(42(53)56)22-47-19-17-29-12-15-37(54)49-29/h5-11,14,18,20-21,23,29-30,47H,12-13,15-17,19,22,24-25H2,1-4H3,(H,49,54)(H,50,55)/t29-,30-/m0/s1.

What are the key properties of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 840.81 g/mol, XLogP of 7.18, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166515338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).