3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide

C116H134N18O8S4 — CID 160914456

About 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide

3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide (PubChem CID 160914456) has the molecular formula C116H134N18O8S4 and a molecular weight of 2036.73 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide
• PubChem CID: 160914456
• Molecular Formula: C116H134N18O8S4
• Molecular Weight: 2036.73 g/mol
• Exact Mass: 2034.95
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide
• SMILES: CN1CCN(CCC(=O)C[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CCN6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.O=C(CCN1CCNCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCNCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
• InChI: InChI=1S/C59H69N9O4S2.C57H65N9O4S2/c1-63-31-35-65(36-32-63)29-25-48(69)39-49(44-11-5-3-6-12-44)58(71)67-27-9-15-50(67)56-60-40-52(73-56)45-21-17-42(18-22-45)43-19-23-46(24-20-43)53-41-61-57(74-53)51-16-10-28-68(51)59(72)55(47-13-7-4-8-14-47)62-54(70)26-30-66-37-33-64(2)34-38-66;67-46(23-31-63-33-25-58-26-34-63)37-47(42-9-3-1-4-10-42)56(69)65-29-7-13-48(65)54-60-38-50(71-54)43-19-15-40(16-20-43)41-17-21-44(22-18-41)51-39-61-55(72-51)49-14-8-30-66(49)57(70)53(45-11-5-2-6-12-45)62-52(68)24-32-64-35-27-59-28-36-64/h3-8,11-14,17-24,40-41,49-51,55H,9-10,15-16,25-39H2,1-2H3,(H,62,70);1-6,9-12,15-22,38-39,47-49,53,58-59H,7-8,13-14,23-37H2,(H,62,68)/t49-,50+,51+,55-;47-,48+,49+,53-/m11/s1
• InChIKey: SRFJOTCALJGTRV-NFECUXKXSA-N
• XLogP: 16.92
• TPSA: 268.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.73
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide (CID 160914456) is 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide is CN1CCN(CCC(=O)C[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CCN6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.O=C(CCN1CCNCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCNCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide?

The InChIKey is SRFJOTCALJGTRV-NFECUXKXSA-N. The full InChI is InChI=1S/C59H69N9O4S2.C57H65N9O4S2/c1-63-31-35-65(36-32-63)29-25-48(69)39-49(44-11-5-3-6-12-44)58(71)67-27-9-15-50(67)56-60-40-52(73-56)45-21-17-42(18-22-45)43-19-23-46(24-20-43)53-41-61-57(74-53)51-16-10-28-68(51)59(72)55(47-13-7-4-8-14-47)62-54(70)26-30-66-37-33-64(2)34-38-66;67-46(23-31-63-33-25-58-26-34-63)37-47(42-9-3-1-4-10-42)56(69)65-29-7-13-48(65)54-60-38-50(71-54)43-19-15-40(16-20-43)41-17-21-44(22-18-41)51-39-61-55(72-51)49-14-8-30-66(49)57(70)53(45-11-5-2-6-12-45)62-52(68)24-32-64-35-27-59-28-36-64/h3-8,11-14,17-24,40-41,49-51,55H,9-10,15-16,25-39H2,1-2H3,(H,62,70);1-6,9-12,15-22,38-39,47-49,53,58-59H,7-8,13-14,23-37H2,(H,62,68)/t49-,50+,51+,55-;47-,48+,49+,53-/m11/s1.

What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide?

3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide has a molecular weight of 2036.73 g/mol, XLogP of 16.92, 36 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide is sourced from PubChem (CID 160914456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).