N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

C204H196N20O16S8 — CID 160963748

IUPACN-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESO=C(C[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1
InChIInChI=1S/4C51H49N5O4S2/c4*57-43(35-19-20-35)29-40(34-9-3-1-4-10-34)50(59)55-27-7-13-41(55)48-52-30-44(61-48)36-21-15-32(16-22-36)33-17-23-37(24-18-33)45-31-53-49(62-45)42-14-8-28-56(42)51(60)46(38-11-5-2-6-12-38)54-47(58)39-25-26-39/h4*1-6,9-12,15-18,21-24,30-31,35,39-42,46H,7-8,13-14,19-20,25-29H2,(H,54,58)/t2*40-,41+,42+,46+;40-,41+,42+,46-;40-,41-,42-,46-/m0001/s1
InChIKeySXINFPXFBDJKMN-BMBKVZBISA-N
MW3440.47 g/mol
LogP41.39
Rot. Bonds56

About N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 160963748) has the molecular formula C204H196N20O16S8 and a molecular weight of 3440.47 g/mol. Its IUPAC name is N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
PubChem CID160963748
Molecular FormulaC204H196N20O16S8
Molecular Weight3440.47 g/mol
Exact Mass3437.29
IUPAC NameN-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESO=C(C[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1
InChIInChI=1S/4C51H49N5O4S2/c4*57-43(35-19-20-35)29-40(34-9-3-1-4-10-34)50(59)55-27-7-13-41(55)48-52-30-44(61-48)36-21-15-32(16-22-36)33-17-23-37(24-18-33)45-31-53-49(62-45)42-14-8-28-56(42)51(60)46(38-11-5-2-6-12-38)54-47(58)39-25-26-39/h4*1-6,9-12,15-18,21-24,30-31,35,39-42,46H,7-8,13-14,19-20,25-29H2,(H,54,58)/t2*40-,41+,42+,46+;40-,41+,42+,46-;40-,41-,42-,46-/m0001/s1
InChIKeySXINFPXFBDJKMN-BMBKVZBISA-N
XLogP41.39
TPSA450.28 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds56
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003440.47
LogP ≤ 541.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide with MolForge

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Related Compounds

Cyclopropanecarboxamide, N,N'-((1,1'-biphenyl)-4,4'-diylbis(5,2-thiazolediyl-(2S)-2,1-pyrrolidinediyl((1R)-2-oxo-1-phenyl-2,1-ethanediyl)))bis-
CID 53247390
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
CID 52951757
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
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide
CID 53245942
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
CID 53246188
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(propanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
CID 53246189
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(propanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
CID 53246306
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
CID 53246307
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
CID 53246308
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
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
2-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 53246538

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (CID 160963748) is N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is O=C(C[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.O=C(C[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1.
What is the InChIKey of N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The InChIKey is SXINFPXFBDJKMN-BMBKVZBISA-N. The full InChI is InChI=1S/4C51H49N5O4S2/c4*57-43(35-19-20-35)29-40(34-9-3-1-4-10-34)50(59)55-27-7-13-41(55)48-52-30-44(61-48)36-21-15-32(16-22-36)33-17-23-37(24-18-33)45-31-53-49(62-45)42-14-8-28-56(42)51(60)46(38-11-5-2-6-12-38)54-47(58)39-25-26-39/h4*1-6,9-12,15-18,21-24,30-31,35,39-42,46H,7-8,13-14,19-20,25-29H2,(H,54,58)/t2*40-,41+,42+,46+;40-,41+,42+,46-;40-,41-,42-,46-/m0001/s1.
What are the key properties of N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 3440.47 g/mol, XLogP of 41.39, 56 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;bis(N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide);N-[(1R)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-4-cyclopropyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 160963748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).