N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C29H27F3N4O6S — CID 11671704

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O4S.C2HF3O2/c32-25(15-12-18-6-2-1-3-7-18)28-23(27-29-21-8-4-5-9-22(21)30-27)16-19-10-13-20(14-11-19)24-17-26(33)31-36(24,34)35;3-2(4,5)1(6)7/h1-11,13-14,23-24H,12,15-17H2,(H,28,32)(H,29,30)(H,31,33);(H,6,7)/t23-,24-;/m0./s1
InChIKeyZSLYFJXAVHQPNI-UKOKCHKQSA-N
MW616.62 g/mol
LogP4.12
Rot. Bonds8

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 11671704) has the molecular formula C29H27F3N4O6S and a molecular weight of 616.62 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID11671704
Molecular FormulaC29H27F3N4O6S
Molecular Weight616.62 g/mol
Exact Mass616.16
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O4S.C2HF3O2/c32-25(15-12-18-6-2-1-3-7-18)28-23(27-29-21-8-4-5-9-22(21)30-27)16-19-10-13-20(14-11-19)24-17-26(33)31-36(24,34)35;3-2(4,5)1(6)7/h1-11,13-14,23-24H,12,15-17H2,(H,28,32)(H,29,30)(H,31,33);(H,6,7)/t23-,24-;/m0./s1
InChIKeyZSLYFJXAVHQPNI-UKOKCHKQSA-N
XLogP4.12
TPSA158.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 11671704) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is O=C(CCc1ccccc1)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZSLYFJXAVHQPNI-UKOKCHKQSA-N. The full InChI is InChI=1S/C27H26N4O4S.C2HF3O2/c32-25(15-12-18-6-2-1-3-7-18)28-23(27-29-21-8-4-5-9-22(21)30-27)16-19-10-13-20(14-11-19)24-17-26(33)31-36(24,34)35;3-2(4,5)1(6)7/h1-11,13-14,23-24H,12,15-17H2,(H,28,32)(H,29,30)(H,31,33);(H,6,7)/t23-,24-;/m0./s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.62 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11671704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).