1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide

C56H62N8O4S2 — CID 88934791

About 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide

1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide (PubChem CID 88934791) has the molecular formula C56H62N8O4S2 and a molecular weight of 975.30 g/mol. Its IUPAC name is 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide
• PubChem CID: 88934791
• Molecular Formula: C56H62N8O4S2
• Molecular Weight: 975.30 g/mol
• Exact Mass: 974.43
• IUPAC Name: 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide
• SMILES: CN1CCC(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)C6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1
• InChI: InChI=1S/C56H62N8O4S2/c1-61-31-25-43(26-32-61)51(65)59-49(41-11-5-3-6-12-41)55(67)63-29-9-15-45(63)53-57-35-47(69-53)39-21-17-37(18-22-39)38-19-23-40(24-20-38)48-36-58-54(70-48)46-16-10-30-64(46)56(68)50(42-13-7-4-8-14-42)60-52(66)44-27-33-62(2)34-28-44/h3-8,11-14,17-24,35-36,43-46,49-50H,9-10,15-16,25-34H2,1-2H3,(H,59,65)(H,60,66)/t45-,46-,49+,50+/m0/s1
• InChIKey: ZCIWCLZIMFMJTG-MYIKROSKSA-N
• XLogP: 9.33
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.30
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide?

The IUPAC name of 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide (CID 88934791) is 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide is CN1CCC(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)C6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.

What is the InChIKey of 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide?

The InChIKey is ZCIWCLZIMFMJTG-MYIKROSKSA-N. The full InChI is InChI=1S/C56H62N8O4S2/c1-61-31-25-43(26-32-61)51(65)59-49(41-11-5-3-6-12-41)55(67)63-29-9-15-45(63)53-57-35-47(69-53)39-21-17-37(18-22-39)38-19-23-40(24-20-38)48-36-58-54(70-48)46-16-10-30-64(46)56(68)50(42-13-7-4-8-14-42)60-52(66)44-27-33-62(2)34-28-44/h3-8,11-14,17-24,35-36,43-46,49-50H,9-10,15-16,25-34H2,1-2H3,(H,59,65)(H,60,66)/t45-,46-,49+,50+/m0/s1.

What are the key properties of 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide?

1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide has a molecular weight of 975.30 g/mol, XLogP of 9.33, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 88934791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).