(5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one

C40H44Cl2N4O4 — CID 158951965

About (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one

(5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one (PubChem CID 158951965) has the molecular formula C40H44Cl2N4O4 and a molecular weight of 715.72 g/mol. Its IUPAC name is (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one
• PubChem CID: 158951965
• Molecular Formula: C40H44Cl2N4O4
• Molecular Weight: 715.72 g/mol
• Exact Mass: 714.27
• IUPAC Name: (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc([C@@H](C)NC[C@@H]5CCC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1[C@@H](C)CC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C40H44Cl2N4O4/c1-23(11-13-26-14-20-36(48)44-26)28-16-18-34(45-39(28)49-3)32-9-5-7-30(37(32)41)31-8-6-10-33(38(31)42)35-19-17-29(40(46-35)50-4)24(2)43-22-25-12-15-27(47)21-25/h5-10,16-19,23-26,43H,11-15,20-22H2,1-4H3,(H,44,48)/t23-,24+,25+,26+/m0/s1
• InChIKey: WZWZBGMKCRJTTR-BKKFENPESA-N
• XLogP: 8.98
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.72
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one (CID 158951965) is (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@@H](C)NC[C@@H]5CCC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1[C@@H](C)CC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one?

The InChIKey is WZWZBGMKCRJTTR-BKKFENPESA-N. The full InChI is InChI=1S/C40H44Cl2N4O4/c1-23(11-13-26-14-20-36(48)44-26)28-16-18-34(45-39(28)49-3)32-9-5-7-30(37(32)41)31-8-6-10-33(38(31)42)35-19-17-29(40(46-35)50-4)24(2)43-22-25-12-15-27(47)21-25/h5-10,16-19,23-26,43H,11-15,20-22H2,1-4H3,(H,44,48)/t23-,24+,25+,26+/m0/s1.

What are the key properties of (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one?

(5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one has a molecular weight of 715.72 g/mol, XLogP of 8.98, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(3S)-3-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1R)-1-[[(1R)-3-oxocyclopentyl]methylamino]ethyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butyl]pyrrolidin-2-one is sourced from PubChem (CID 158951965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).