N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide

C169H179N15O12S6 — CID 158013280

About N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide

N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide (PubChem CID 158013280) has the molecular formula C169H179N15O12S6 and a molecular weight of 2804.79 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide
• PubChem CID: 158013280
• Molecular Formula: C169H179N15O12S6
• Molecular Weight: 2804.79 g/mol
• Exact Mass: 2802.22
• IUPAC Name: N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide
• SMILES: O=C(C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCCC1.O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCC1.O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/2C57H61N5O4S2.C55H57N5O4S2/c2*63-49(41-17-7-2-8-18-41)35-46(40-15-5-1-6-16-40)56(65)61-33-13-23-47(61)54-58-36-50(67-54)42-29-25-38(26-30-42)39-27-31-43(32-28-39)51-37-59-55(68-51)48-24-14-34-62(48)57(66)52(44-19-9-3-10-20-44)60-53(64)45-21-11-4-12-22-45;61-47(39-15-7-8-16-39)33-44(38-13-3-1-4-14-38)54(63)59-31-11-21-45(59)52-56-34-48(65-52)40-27-23-36(24-28-40)37-25-29-41(30-26-37)49-35-57-53(66-49)46-22-12-32-60(46)55(64)50(42-17-5-2-6-18-42)58-51(62)43-19-9-10-20-43/h2*1,3,5-6,9-10,15-16,19-20,25-32,36-37,41,45-48,52H,2,4,7-8,11-14,17-18,21-24,33-35H2,(H,60,64);1-6,13-14,17-18,23-30,34-35,39,43-46,50H,7-12,15-16,19-22,31-33H2,(H,58,62)/t46-,47+,48+,52-;46-,47-,48-,52+;44-,45-,46-,50+/m100/s1
• InChIKey: FFDSNXTVEFIDDD-UALHAVKTSA-N
• XLogP: 37.29
• TPSA: 337.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2804.79
LogP ≤ 5	37.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide?

The IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide (CID 158013280) is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide?

The canonical SMILES for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide is O=C(C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCCC1.O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCC1.O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCCC1.

What is the InChIKey of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide?

The InChIKey is FFDSNXTVEFIDDD-UALHAVKTSA-N. The full InChI is InChI=1S/2C57H61N5O4S2.C55H57N5O4S2/c2*63-49(41-17-7-2-8-18-41)35-46(40-15-5-1-6-16-40)56(65)61-33-13-23-47(61)54-58-36-50(67-54)42-29-25-38(26-30-42)39-27-31-43(32-28-39)51-37-59-55(68-51)48-24-14-34-62(48)57(66)52(44-19-9-3-10-20-44)60-53(64)45-21-11-4-12-22-45;61-47(39-15-7-8-16-39)33-44(38-13-3-1-4-14-38)54(63)59-31-11-21-45(59)52-56-34-48(65-52)40-27-23-36(24-28-40)37-25-29-41(30-26-37)49-35-57-53(66-49)46-22-12-32-60(46)55(64)50(42-17-5-2-6-18-42)58-51(62)43-19-9-10-20-43/h2*1,3,5-6,9-10,15-16,19-20,25-32,36-37,41,45-48,52H,2,4,7-8,11-14,17-18,21-24,33-35H2,(H,60,64);1-6,13-14,17-18,23-30,34-35,39,43-46,50H,7-12,15-16,19-22,31-33H2,(H,58,62)/t46-,47+,48+,52-;46-,47-,48-,52+;44-,45-,46-,50+/m100/s1.

What are the key properties of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide?

N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide has a molecular weight of 2804.79 g/mol, XLogP of 37.29, 42 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide is sourced from PubChem (CID 158013280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).