3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C33H32Cl2F3N5O4S2 — CID 71162842

IUPAC3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C2C[C@H](N3CCN(CC(F)(F)F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1
InChIInChI=1S/C33H32Cl2F3N5O4S2/c34-24-14-26(40-31(47)23-17-48-28-4-2-1-3-22(23)28)25(35)11-19(24)12-29(44)43-16-20(42-9-7-41(8-10-42)18-33(36,37)38)13-27(43)32-39-15-21(49-32)5-6-30(45)46/h1-4,11,14-15,17,20,27H,5-10,12-13,16,18H2,(H,40,47)(H,45,46)/t20-,27?/m0/s1
InChIKeyZLIYGJYYRRKTIJ-SVQMELKDSA-N
MW754.68 g/mol
LogP7.00
Rot. Bonds10

About 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 71162842) has the molecular formula C33H32Cl2F3N5O4S2 and a molecular weight of 754.68 g/mol. Its IUPAC name is 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID71162842
Molecular FormulaC33H32Cl2F3N5O4S2
Molecular Weight754.68 g/mol
Exact Mass753.12
IUPAC Name3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C2C[C@H](N3CCN(CC(F)(F)F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1
InChIInChI=1S/C33H32Cl2F3N5O4S2/c34-24-14-26(40-31(47)23-17-48-28-4-2-1-3-22(23)28)25(35)11-19(24)12-29(44)43-16-20(42-9-7-41(8-10-42)18-33(36,37)38)13-27(43)32-39-15-21(49-32)5-6-30(45)46/h1-4,11,14-15,17,20,27H,5-10,12-13,16,18H2,(H,40,47)(H,45,46)/t20-,27?/m0/s1
InChIKeyZLIYGJYYRRKTIJ-SVQMELKDSA-N
XLogP7.00
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.68
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 71162842) is 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(C2C[C@H](N3CCN(CC(F)(F)F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1.
What is the InChIKey of 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is ZLIYGJYYRRKTIJ-SVQMELKDSA-N. The full InChI is InChI=1S/C33H32Cl2F3N5O4S2/c34-24-14-26(40-31(47)23-17-48-28-4-2-1-3-22(23)28)25(35)11-19(24)12-29(44)43-16-20(42-9-7-41(8-10-42)18-33(36,37)38)13-27(43)32-39-15-21(49-32)5-6-30(45)46/h1-4,11,14-15,17,20,27H,5-10,12-13,16,18H2,(H,40,47)(H,45,46)/t20-,27?/m0/s1.
What are the key properties of 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 754.68 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 71162842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).