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

C52H56N6O4S2 — CID 53246418

IUPACN-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide
SMILESCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C52H56N6O4S2/c1-3-5-21-45(59)55-47(39-15-9-7-10-16-39)51(61)57-31-13-19-41(57)49-53-33-43(63-49)37-27-23-35(24-28-37)36-25-29-38(30-26-36)44-34-54-50(64-44)42-20-14-32-58(42)52(62)48(40-17-11-8-12-18-40)56-46(60)22-6-4-2/h7-12,15-18,23-30,33-34,41-42,47-48H,3-6,13-14,19-22,31-32H2,1-2H3,(H,55,59)(H,56,60)/t41-,42-,47+,48+/m0/s1
InChIKeyPIQFNFGQZBFWLU-YNGQCAQYSA-N
MW893.19 g/mol
LogP11.02
Rot. Bonds17

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

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide (PubChem CID 53246418) has the molecular formula C52H56N6O4S2 and a molecular weight of 893.19 g/mol. Its IUPAC name is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide
PubChem CID53246418
Molecular FormulaC52H56N6O4S2
Molecular Weight893.19 g/mol
Exact Mass892.38
IUPAC NameN-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide
SMILESCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C52H56N6O4S2/c1-3-5-21-45(59)55-47(39-15-9-7-10-16-39)51(61)57-31-13-19-41(57)49-53-33-43(63-49)37-27-23-35(24-28-37)36-25-29-38(30-26-36)44-34-54-50(64-44)42-20-14-32-58(42)52(62)48(40-17-11-8-12-18-40)56-46(60)22-6-4-2/h7-12,15-18,23-30,33-34,41-42,47-48H,3-6,13-14,19-22,31-32H2,1-2H3,(H,55,59)(H,56,60)/t41-,42-,47+,48+/m0/s1
InChIKeyPIQFNFGQZBFWLU-YNGQCAQYSA-N
XLogP11.02
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.19
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide?
The IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide (CID 53246418) is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide.
What is the SMILES notation for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide?
The canonical SMILES for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide is CCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide?
The InChIKey is PIQFNFGQZBFWLU-YNGQCAQYSA-N. The full InChI is InChI=1S/C52H56N6O4S2/c1-3-5-21-45(59)55-47(39-15-9-7-10-16-39)51(61)57-31-13-19-41(57)49-53-33-43(63-49)37-27-23-35(24-28-37)36-25-29-38(30-26-36)44-34-54-50(64-44)42-20-14-32-58(42)52(62)48(40-17-11-8-12-18-40)56-46(60)22-6-4-2/h7-12,15-18,23-30,33-34,41-42,47-48H,3-6,13-14,19-22,31-32H2,1-2H3,(H,55,59)(H,56,60)/t41-,42-,47+,48+/m0/s1.
What are the key properties of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide?
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide has a molecular weight of 893.19 g/mol, XLogP of 11.02, 17 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide is sourced from PubChem (CID 53246418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).