3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

C56H62N8O6S2 — CID 53247023

About 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (PubChem CID 53247023) has the molecular formula C56H62N8O6S2 and a molecular weight of 1007.30 g/mol. Its IUPAC name is 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
• PubChem CID: 53247023
• Molecular Formula: C56H62N8O6S2
• Molecular Weight: 1007.30 g/mol
• Exact Mass: 1006.42
• IUPAC Name: 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
• SMILES: O=C(CCN1CCOCC1)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
• InChI: InChI=1S/C56H62N8O6S2/c65-49(23-27-61-29-33-69-34-30-61)59-51(43-9-3-1-4-10-43)55(67)63-25-7-13-45(63)53-57-37-47(71-53)41-19-15-39(16-20-41)40-17-21-42(22-18-40)48-38-58-54(72-48)46-14-8-26-64(46)56(68)52(44-11-5-2-6-12-44)60-50(66)24-28-62-31-35-70-36-32-62/h1-6,9-12,15-22,37-38,45-46,51-52H,7-8,13-14,23-36H2,(H,59,65)(H,60,66)/t45-,46?,51+,52+/m0/s1
• InChIKey: CQWSTVJYHAKVMT-LSLJKWOSSA-N
• XLogP: 8.09
• TPSA: 149.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.30
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The IUPAC name of 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (CID 53247023) is 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.

What is the SMILES notation for 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The canonical SMILES for 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is O=C(CCN1CCOCC1)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.

What is the InChIKey of 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The InChIKey is CQWSTVJYHAKVMT-LSLJKWOSSA-N. The full InChI is InChI=1S/C56H62N8O6S2/c65-49(23-27-61-29-33-69-34-30-61)59-51(43-9-3-1-4-10-43)55(67)63-25-7-13-45(63)53-57-37-47(71-53)41-19-15-39(16-20-41)40-17-21-42(22-18-40)48-38-58-54(72-48)46-14-8-26-64(46)56(68)52(44-11-5-2-6-12-44)60-50(66)24-28-62-31-35-70-36-32-62/h1-6,9-12,15-22,37-38,45-46,51-52H,7-8,13-14,23-36H2,(H,59,65)(H,60,66)/t45-,46?,51+,52+/m0/s1.

What are the key properties of 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide has a molecular weight of 1007.30 g/mol, XLogP of 8.09, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 53247023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).