(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one

C40H40Cl2N4O2 — CID 167286503

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 167286503) has the molecular formula C40H40Cl2N4O2 and a molecular weight of 679.69 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one
• PubChem CID: 167286503
• Molecular Formula: C40H40Cl2N4O2
• Molecular Weight: 679.69 g/mol
• Exact Mass: 678.25
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one
• SMILES: O=C1CC[C@@H](CNC2Cc3ccc(-c4cccc(-c5cccc(-c6ccc7c(c6)CC(NC[C@@H]6CCC(=O)N6)C7)c5Cl)c4Cl)cc3C2)N1
• InChI: InChI=1S/C40H40Cl2N4O2/c41-39-33(25-9-7-23-17-31(19-27(23)15-25)43-21-29-11-13-37(47)45-29)3-1-5-35(39)36-6-2-4-34(40(36)42)26-10-8-24-18-32(20-28(24)16-26)44-22-30-12-14-38(48)46-30/h1-10,15-16,29-32,43-44H,11-14,17-22H2,(H,45,47)(H,46,48)/t29-,30-,31?,32?/m0/s1
• InChIKey: RGSKEIDRQKQXNC-HWOSFROGSA-N
• XLogP: 6.67
• TPSA: 82.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one (CID 167286503) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one is O=C1CC[C@@H](CNC2Cc3ccc(-c4cccc(-c5cccc(-c6ccc7c(c6)CC(NC[C@@H]6CCC(=O)N6)C7)c5Cl)c4Cl)cc3C2)N1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one?

The InChIKey is RGSKEIDRQKQXNC-HWOSFROGSA-N. The full InChI is InChI=1S/C40H40Cl2N4O2/c41-39-33(25-9-7-23-17-31(19-27(23)15-25)43-21-29-11-13-37(47)45-29)3-1-5-35(39)36-6-2-4-34(40(36)42)26-10-8-24-18-32(20-28(24)16-26)44-22-30-12-14-38(48)46-30/h1-10,15-16,29-32,43-44H,11-14,17-22H2,(H,45,47)(H,46,48)/t29-,30-,31?,32?/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 679.69 g/mol, XLogP of 6.67, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 167286503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).