(5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one

C38H42Cl2N6O4 — CID 160826691

About (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one

(5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one (PubChem CID 160826691) has the molecular formula C38H42Cl2N6O4 and a molecular weight of 717.70 g/mol. Its IUPAC name is (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one
• PubChem CID: 160826691
• Molecular Formula: C38H42Cl2N6O4
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.26
• IUPAC Name: (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H](C)[C@@H]5CCC(=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CC[C@H](C)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H42Cl2N6O4/c1-21(29-15-16-34(48)44-29)11-14-30-37(49-3)45-31(18-42-30)27-9-5-7-25(35(27)39)26-8-6-10-28(36(26)40)32-19-43-33(38(46-32)50-4)20-41-22(2)23-12-13-24(47)17-23/h5-10,18-19,21-23,29,41H,11-17,20H2,1-4H3,(H,44,48)/t21-,22+,23+,29-/m0/s1
• InChIKey: SGGQERZGIIQWCI-KUFVDZEESA-N
• XLogP: 7.29
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one (CID 160826691) is (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H](C)[C@@H]5CCC(=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CC[C@H](C)[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one?

The InChIKey is SGGQERZGIIQWCI-KUFVDZEESA-N. The full InChI is InChI=1S/C38H42Cl2N6O4/c1-21(29-15-16-34(48)44-29)11-14-30-37(49-3)45-31(18-42-30)27-9-5-7-25(35(27)39)26-8-6-10-28(36(26)40)32-19-43-33(38(46-32)50-4)20-41-22(2)23-12-13-24(47)17-23/h5-10,18-19,21-23,29,41H,11-17,20H2,1-4H3,(H,44,48)/t21-,22+,23+,29-/m0/s1.

What are the key properties of (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one?

(5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one has a molecular weight of 717.70 g/mol, XLogP of 7.29, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2S)-4-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(1R)-1-[(1R)-3-oxocyclopentyl]ethyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 160826691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).