(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one

C73H83Cl4N17O4 — CID 158602827

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C)C[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CN(C)C[C@@H]1CCC(=O)C1.CNc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)C5)c(NC)n4)c3Cl)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H43Cl2N9O2.C36H40Cl2N8O2/c1-40-36-31(20-47(3)18-22-11-13-24(49)15-22)42-16-29(45-36)27-9-5-7-25(34(27)38)26-8-6-10-28(35(26)39)30-17-43-32(37(41-2)46-30)21-48(4)19-23-12-14-33(50)44-23;1-39-35-28(11-3-6-22-13-15-32(48)44-22)42-19-29(45-35)26-9-4-7-24(33(26)37)25-8-5-10-27(34(25)38)30-20-43-31(36(40-2)46-30)18-41-17-21-12-14-23(47)16-21/h5-10,16-17,22-23H,11-15,18-21H2,1-4H3,(H,40,45)(H,41,46)(H,44,50);4-5,7-10,19-22,41H,3,6,11-18H2,1-2H3,(H,39,45)(H,40,46)(H,44,48)/t22-,23+;21-,22-/m11/s1
InChIKeyHVVVZGYZHFIJIV-LQRJKAKZSA-N
MW1404.39 g/mol
LogP12.89
Rot. Bonds26

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one (PubChem CID 158602827) has the molecular formula C73H83Cl4N17O4 and a molecular weight of 1404.39 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one
PubChem CID158602827
Molecular FormulaC73H83Cl4N17O4
Molecular Weight1404.39 g/mol
Exact Mass1401.56
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C)C[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CN(C)C[C@@H]1CCC(=O)C1.CNc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)C5)c(NC)n4)c3Cl)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H43Cl2N9O2.C36H40Cl2N8O2/c1-40-36-31(20-47(3)18-22-11-13-24(49)15-22)42-16-29(45-36)27-9-5-7-25(34(27)38)26-8-6-10-28(35(26)39)30-17-43-32(37(41-2)46-30)21-48(4)19-23-12-14-33(50)44-23;1-39-35-28(11-3-6-22-13-15-32(48)44-22)42-19-29(45-35)26-9-4-7-24(33(26)37)25-8-5-10-27(34(25)38)30-20-43-31(36(40-2)46-30)18-41-17-21-12-14-23(47)16-21/h5-10,16-17,22-23H,11-15,18-21H2,1-4H3,(H,40,45)(H,41,46)(H,44,50);4-5,7-10,19-22,41H,3,6,11-18H2,1-2H3,(H,39,45)(H,40,46)(H,44,48)/t22-,23+;21-,22-/m11/s1
InChIKeyHVVVZGYZHFIJIV-LQRJKAKZSA-N
XLogP12.89
TPSA262.09 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001404.39
LogP ≤ 512.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

US10710986, Example 67
CID 139429413
US10710986, Example 68
CID 139429415
US10710986, Example 105
CID 139429441
US10710986, Example 106
CID 139429442
US10710986, Example 104
CID 139429443
US10710986, Example 103
CID 139429446
US10710986, Example 79
CID 139430012
US10710986, Example 80
CID 139430017
US10710986, Example 78
CID 139430026
US10710986, Example 102
CID 139430171
US10710986, Example 101
CID 139430180
US10710986, Example 319
CID 139416250

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one (CID 158602827) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one is CNc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C)C[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CN(C)C[C@@H]1CCC(=O)C1.CNc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)C5)c(NC)n4)c3Cl)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one?
The InChIKey is HVVVZGYZHFIJIV-LQRJKAKZSA-N. The full InChI is InChI=1S/C37H43Cl2N9O2.C36H40Cl2N8O2/c1-40-36-31(20-47(3)18-22-11-13-24(49)15-22)42-16-29(45-36)27-9-5-7-25(34(27)38)26-8-6-10-28(35(26)39)30-17-43-32(37(41-2)46-30)21-48(4)19-23-12-14-33(50)44-23;1-39-35-28(11-3-6-22-13-15-32(48)44-22)42-19-29(45-35)26-9-4-7-24(33(26)37)25-8-5-10-27(34(25)38)30-20-43-31(36(40-2)46-30)18-41-17-21-12-14-23(47)16-21/h5-10,16-17,22-23H,11-15,18-21H2,1-4H3,(H,40,45)(H,41,46)(H,44,50);4-5,7-10,19-22,41H,3,6,11-18H2,1-2H3,(H,39,45)(H,40,46)(H,44,48)/t22-,23+;21-,22-/m11/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 1404.39 g/mol, XLogP of 12.89, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(1R)-3-oxocyclopentyl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one;(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 158602827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).