(4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one

C35H35Cl2N5O4 — CID 147016367

About (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one

(4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one (PubChem CID 147016367) has the molecular formula C35H35Cl2N5O4 and a molecular weight of 660.60 g/mol. Its IUPAC name is (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one
• PubChem CID: 147016367
• Molecular Formula: C35H35Cl2N5O4
• Molecular Weight: 660.60 g/mol
• Exact Mass: 659.21
• IUPAC Name: (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CN[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CC[C@@H]1CNC(=O)C1
• InChI: InChI=1S/C35H35Cl2N5O4/c1-45-34-21(10-9-20-15-30(43)39-17-20)11-13-28(41-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-14-12-22(35(42-29)46-2)18-38-23-16-31(44)40-19-23/h3-8,11-14,20,23,38H,9-10,15-19H2,1-2H3,(H,39,43)(H,40,44)/t20-,23-/m0/s1
• InChIKey: AUVUMESQYSUUGM-REWPJTCUSA-N
• XLogP: 5.85
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one (CID 147016367) is (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CC[C@@H]1CNC(=O)C1.

What is the InChIKey of (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one?

The InChIKey is AUVUMESQYSUUGM-REWPJTCUSA-N. The full InChI is InChI=1S/C35H35Cl2N5O4/c1-45-34-21(10-9-20-15-30(43)39-17-20)11-13-28(41-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-14-12-22(35(42-29)46-2)18-38-23-16-31(44)40-19-23/h3-8,11-14,20,23,38H,9-10,15-19H2,1-2H3,(H,39,43)(H,40,44)/t20-,23-/m0/s1.

What are the key properties of (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one?

(4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one has a molecular weight of 660.60 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 147016367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).