N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide

C53H45N5O4S4 — CID 58294282

About N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 58294282) has the molecular formula C53H45N5O4S4 and a molecular weight of 944.24 g/mol. Its IUPAC name is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide
• PubChem CID: 58294282
• Molecular Formula: C53H45N5O4S4
• Molecular Weight: 944.24 g/mol
• Exact Mass: 943.24
• IUPAC Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide
• SMILES: O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccs5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccs1
• InChI: InChI=1S/C53H45N5O4S4/c59-43(44-17-9-29-63-44)31-40(36-11-3-1-4-12-36)52(61)57-27-7-15-41(57)50-54-32-46(65-50)37-23-19-34(20-24-37)35-21-25-38(26-22-35)47-33-55-51(66-47)42-16-8-28-58(42)53(62)48(39-13-5-2-6-14-39)56-49(60)45-18-10-30-64-45/h1-6,9-14,17-26,29-30,32-33,40-42,48H,7-8,15-16,27-28,31H2,(H,56,60)/t40-,41-,42-,48+/m0/s1
• InChIKey: LOKBBPRNKMBLPX-BNUGWRNGSA-N
• XLogP: 12.28
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.24
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide?

The IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide (CID 58294282) is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide is O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccs5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccs1.

What is the InChIKey of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide?

The InChIKey is LOKBBPRNKMBLPX-BNUGWRNGSA-N. The full InChI is InChI=1S/C53H45N5O4S4/c59-43(44-17-9-29-63-44)31-40(36-11-3-1-4-12-36)52(61)57-27-7-15-41(57)50-54-32-46(65-50)37-23-19-34(20-24-37)35-21-25-38(26-22-35)47-33-55-51(66-47)42-16-8-28-58(42)53(62)48(39-13-5-2-6-14-39)56-49(60)45-18-10-30-64-45/h1-6,9-14,17-26,29-30,32-33,40-42,48H,7-8,15-16,27-28,31H2,(H,56,60)/t40-,41-,42-,48+/m0/s1.

What are the key properties of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide?

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 944.24 g/mol, XLogP of 12.28, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 58294282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).