[5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C36H35Cl2N7O5 — CID 139451488

About [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

[5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 139451488) has the molecular formula C36H35Cl2N7O5 and a molecular weight of 716.63 g/mol. Its IUPAC name is [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 139451488
• Molecular Formula: C36H35Cl2N7O5
• Molecular Weight: 716.63 g/mol
• Exact Mass: 715.21
• IUPAC Name: [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(Cn5c(C)ccc5C)c(OC)n4)c3Cl)c2Cl)cnc1COC(=O)NC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C36H35Cl2N7O5/c1-20-11-12-21(2)45(20)18-29-34(48-3)43-27(16-39-29)25-9-5-7-23(32(25)37)24-8-6-10-26(33(24)38)28-17-40-30(35(44-28)49-4)19-50-36(47)41-15-22-13-14-31(46)42-22/h5-12,16-17,22H,13-15,18-19H2,1-4H3,(H,41,47)(H,42,46)/t22-/m0/s1
• InChIKey: LVJHLBMGQZPXKB-QFIPXVFZSA-N
• XLogP: 6.56
• TPSA: 142.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.63
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 139451488) is [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4cnc(Cn5c(C)ccc5C)c(OC)n4)c3Cl)c2Cl)cnc1COC(=O)NC[C@@H]1CCC(=O)N1.

What is the InChIKey of [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is LVJHLBMGQZPXKB-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H35Cl2N7O5/c1-20-11-12-21(2)45(20)18-29-34(48-3)43-27(16-39-29)25-9-5-7-23(32(25)37)24-8-6-10-26(33(24)38)28-17-40-30(35(44-28)49-4)19-50-36(47)41-15-22-13-14-31(46)42-22/h5-12,16-17,22H,13-15,18-19H2,1-4H3,(H,41,47)(H,42,46)/t22-/m0/s1.

What are the key properties of [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

[5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 716.63 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-3-[2-chloro-3-[5-[(2,5-dimethylpyrrol-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 139451488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).