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

C56H48N6O4S2 — CID 53247020

IUPACN-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(N[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
InChIInChI=1S/C56H48N6O4S2/c63-51(43-19-9-3-10-20-43)59-49(41-15-5-1-6-16-41)55(65)61-33-13-23-45(61)53-57-35-47(67-53)39-29-25-37(26-30-39)38-27-31-40(32-28-38)48-36-58-54(68-48)46-24-14-34-62(46)56(66)50(42-17-7-2-8-18-42)60-52(64)44-21-11-4-12-22-44/h1-12,15-22,25-32,35-36,45-46,49-50H,13-14,23-24,33-34H2,(H,59,63)(H,60,64)/t45-,46-,49-,50+/m0/s1
InChIKeyUHSXCNMRSYXNKU-MTFLDOHZSA-N
MW933.17 g/mol
LogP11.27
Rot. Bonds13

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

N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide (PubChem CID 53247020) has the molecular formula C56H48N6O4S2 and a molecular weight of 933.17 g/mol. Its IUPAC name is N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide
PubChem CID53247020
Molecular FormulaC56H48N6O4S2
Molecular Weight933.17 g/mol
Exact Mass932.32
IUPAC NameN-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(N[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
InChIInChI=1S/C56H48N6O4S2/c63-51(43-19-9-3-10-20-43)59-49(41-15-5-1-6-16-41)55(65)61-33-13-23-45(61)53-57-35-47(67-53)39-29-25-37(26-30-39)38-27-31-40(32-28-38)48-36-58-54(68-48)46-24-14-34-62(46)56(66)50(42-17-7-2-8-18-42)60-52(64)44-21-11-4-12-22-44/h1-12,15-22,25-32,35-36,45-46,49-50H,13-14,23-24,33-34H2,(H,59,63)(H,60,64)/t45-,46-,49-,50+/m0/s1
InChIKeyUHSXCNMRSYXNKU-MTFLDOHZSA-N
XLogP11.27
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.17
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The IUPAC name of N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide (CID 53247020) is N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The canonical SMILES for N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide is O=C(N[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-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The InChIKey is UHSXCNMRSYXNKU-MTFLDOHZSA-N. The full InChI is InChI=1S/C56H48N6O4S2/c63-51(43-19-9-3-10-20-43)59-49(41-15-5-1-6-16-41)55(65)61-33-13-23-45(61)53-57-35-47(67-53)39-29-25-37(26-30-39)38-27-31-40(32-28-38)48-36-58-54(68-48)46-24-14-34-62(46)56(66)50(42-17-7-2-8-18-42)60-52(64)44-21-11-4-12-22-44/h1-12,15-22,25-32,35-36,45-46,49-50H,13-14,23-24,33-34H2,(H,59,63)(H,60,64)/t45-,46-,49-,50+/m0/s1.
What are the key properties of N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide has a molecular weight of 933.17 g/mol, XLogP of 11.27, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-benzamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 53247020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).