(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H39Cl2N7O4S — CID 139430057

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430057) has the molecular formula C35H39Cl2N7O4S and a molecular weight of 724.72 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139430057
• Molecular Formula: C35H39Cl2N7O4S
• Molecular Weight: 724.72 g/mol
• Exact Mass: 723.22
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(S(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H39Cl2N7O4S/c1-47-34-29(16-38-15-21-11-13-31(45)42-21)40-17-27(43-34)25-8-4-6-23(32(25)36)24-7-5-9-26(33(24)37)28-18-41-30(35(44-28)48-2)19-39-20-10-12-22(14-20)49(3)46/h4-9,17-18,20-22,38-39H,10-16,19H2,1-3H3,(H,42,45)/t20?,21-,22?,49?/m0/s1
• InChIKey: BOMHFNFPTJPZOX-XAQOUVFMSA-N
• XLogP: 5.35
• TPSA: 140.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430057) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC(S(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is BOMHFNFPTJPZOX-XAQOUVFMSA-N. The full InChI is InChI=1S/C35H39Cl2N7O4S/c1-47-34-29(16-38-15-21-11-13-31(45)42-21)40-17-27(43-34)25-8-4-6-23(32(25)36)24-7-5-9-26(33(24)37)28-18-41-30(35(44-28)48-2)19-39-20-10-12-22(14-20)49(3)46/h4-9,17-18,20-22,38-39H,10-16,19H2,1-3H3,(H,42,45)/t20?,21-,22?,49?/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 724.72 g/mol, XLogP of 5.35, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methylsulfinylcyclopentyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).