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

C54H60N6O4S2 — CID 53246420

IUPACN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide
SMILESCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C54H60N6O4S2/c1-3-5-9-23-47(61)57-49(41-17-11-7-12-18-41)53(63)59-33-15-21-43(59)51-55-35-45(65-51)39-29-25-37(26-30-39)38-27-31-40(32-28-38)46-36-56-52(66-46)44-22-16-34-60(44)54(64)50(42-19-13-8-14-20-42)58-48(62)24-10-6-4-2/h7-8,11-14,17-20,25-32,35-36,43-44,49-50H,3-6,9-10,15-16,21-24,33-34H2,1-2H3,(H,57,61)(H,58,62)/t43-,44-,49+,50+/m0/s1
InChIKeyAPLCFYLWDYYSQU-FJRMSSKVSA-N
MW921.25 g/mol
LogP11.80
Rot. Bonds19

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

N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide (PubChem CID 53246420) has the molecular formula C54H60N6O4S2 and a molecular weight of 921.25 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide.

Molecular Properties

Compound NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide
PubChem CID53246420
Molecular FormulaC54H60N6O4S2
Molecular Weight921.25 g/mol
Exact Mass920.41
IUPAC NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide
SMILESCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C54H60N6O4S2/c1-3-5-9-23-47(61)57-49(41-17-11-7-12-18-41)53(63)59-33-15-21-43(59)51-55-35-45(65-51)39-29-25-37(26-30-39)38-27-31-40(32-28-38)46-36-56-52(66-46)44-22-16-34-60(44)54(64)50(42-19-13-8-14-20-42)58-48(62)24-10-6-4-2/h7-8,11-14,17-20,25-32,35-36,43-44,49-50H,3-6,9-10,15-16,21-24,33-34H2,1-2H3,(H,57,61)(H,58,62)/t43-,44-,49+,50+/m0/s1
InChIKeyAPLCFYLWDYYSQU-FJRMSSKVSA-N
XLogP11.80
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.25
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide?
The IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide (CID 53246420) is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide.
What is the SMILES notation for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide?
The canonical SMILES for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide is CCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide?
The InChIKey is APLCFYLWDYYSQU-FJRMSSKVSA-N. The full InChI is InChI=1S/C54H60N6O4S2/c1-3-5-9-23-47(61)57-49(41-17-11-7-12-18-41)53(63)59-33-15-21-43(59)51-55-35-45(65-51)39-29-25-37(26-30-39)38-27-31-40(32-28-38)46-36-56-52(66-46)44-22-16-34-60(44)54(64)50(42-19-13-8-14-20-42)58-48(62)24-10-6-4-2/h7-8,11-14,17-20,25-32,35-36,43-44,49-50H,3-6,9-10,15-16,21-24,33-34H2,1-2H3,(H,57,61)(H,58,62)/t43-,44-,49+,50+/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide?
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide has a molecular weight of 921.25 g/mol, XLogP of 11.80, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide is sourced from PubChem (CID 53246420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).