N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide

C52H54N8O4S2 — CID 53245817

IUPACN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCC1
InChIInChI=1S/C52H54N8O4S2/c61-49(45(39-13-3-1-4-14-39)55-51(63)57-27-7-8-28-57)59-31-11-17-41(59)47-53-33-43(65-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-54-48(66-44)42-18-12-32-60(42)50(62)46(40-15-5-2-6-16-40)56-52(64)58-29-9-10-30-58/h1-6,13-16,19-26,33-34,41-42,45-46H,7-12,17-18,27-32H2,(H,55,63)(H,56,64)/t41-,42-,45+,46+/m0/s1
InChIKeyOSOGOCAZYJXLDZ-TWOGUARRSA-N
MW919.19 g/mol
LogP10.02
Rot. Bonds11

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 53245817) has the molecular formula C52H54N8O4S2 and a molecular weight of 919.19 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide
PubChem CID53245817
Molecular FormulaC52H54N8O4S2
Molecular Weight919.19 g/mol
Exact Mass918.37
IUPAC NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCC1
InChIInChI=1S/C52H54N8O4S2/c61-49(45(39-13-3-1-4-14-39)55-51(63)57-27-7-8-28-57)59-31-11-17-41(59)47-53-33-43(65-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-54-48(66-44)42-18-12-32-60(42)50(62)46(40-15-5-2-6-16-40)56-52(64)58-29-9-10-30-58/h1-6,13-16,19-26,33-34,41-42,45-46H,7-12,17-18,27-32H2,(H,55,63)(H,56,64)/t41-,42-,45+,46+/m0/s1
InChIKeyOSOGOCAZYJXLDZ-TWOGUARRSA-N
XLogP10.02
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.19
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide (CID 53245817) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCC1.
What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
The InChIKey is OSOGOCAZYJXLDZ-TWOGUARRSA-N. The full InChI is InChI=1S/C52H54N8O4S2/c61-49(45(39-13-3-1-4-14-39)55-51(63)57-27-7-8-28-57)59-31-11-17-41(59)47-53-33-43(65-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-54-48(66-44)42-18-12-32-60(42)50(62)46(40-15-5-2-6-16-40)56-52(64)58-29-9-10-30-58/h1-6,13-16,19-26,33-34,41-42,45-46H,7-12,17-18,27-32H2,(H,55,63)(H,56,64)/t41-,42-,45+,46+/m0/s1.
What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 919.19 g/mol, XLogP of 10.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53245817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).