tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C47H56Cl2N8O7 — CID 165014916

About tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 165014916) has the molecular formula C47H56Cl2N8O7 and a molecular weight of 915.92 g/mol. Its IUPAC name is tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 165014916
• Molecular Formula: C47H56Cl2N8O7
• Molecular Weight: 915.92 g/mol
• Exact Mass: 914.36
• IUPAC Name: tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(n4)N(C)CCC5N(C[C@@H]4CCC(=O)N4)C(=O)OC(C)(C)C)c3Cl)c2Cl)cnc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H56Cl2N8O7/c1-46(2,3)63-44(60)56(24-27-15-19-38(58)51-27)26-36-43(62-8)54-35(23-50-36)32-14-10-12-30(41(32)49)29-11-9-13-31(40(29)48)34-18-17-33-37(21-22-55(7)42(33)53-34)57(45(61)64-47(4,5)6)25-28-16-20-39(59)52-28/h9-14,17-18,23,27-28,37H,15-16,19-22,24-26H2,1-8H3,(H,51,58)(H,52,59)/t27-,28-,37?/m0/s1
• InChIKey: KGPKWEYPJWLKIQ-HHYJITEFSA-N
• XLogP: 8.60
• TPSA: 168.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.92
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 165014916) is tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(n4)N(C)CCC5N(C[C@@H]4CCC(=O)N4)C(=O)OC(C)(C)C)c3Cl)c2Cl)cnc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is KGPKWEYPJWLKIQ-HHYJITEFSA-N. The full InChI is InChI=1S/C47H56Cl2N8O7/c1-46(2,3)63-44(60)56(24-27-15-19-38(58)51-27)26-36-43(62-8)54-35(23-50-36)32-14-10-12-30(41(32)49)29-11-9-13-31(40(29)48)34-18-17-33-37(21-22-55(7)42(33)53-34)57(45(61)64-47(4,5)6)25-28-16-20-39(59)52-28/h9-14,17-18,23,27-28,37H,15-16,19-22,24-26H2,1-8H3,(H,51,58)(H,52,59)/t27-,28-,37?/m0/s1.

What are the key properties of tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 915.92 g/mol, XLogP of 8.60, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 165014916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).