N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C31H40N6O5S2 — CID 23626110

IUPACN-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESNS(=O)(=O)N1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1
InChIInChI=1S/C31H40N6O5S2/c32-44(41,42)37-19-17-36(18-20-37)16-8-15-33-28(38)25(21-23-9-2-1-3-10-23)34-30(40)31(13-6-7-14-31)35-29(39)27-22-24-11-4-5-12-26(24)43-27/h1-5,9-12,22,25H,6-8,13-21H2,(H,33,38)(H,34,40)(H,35,39)(H2,32,41,42)/t25-/m1/s1
InChIKeyTVTZPOSOEOOMLE-RUZDIDTESA-N
MW640.83 g/mol
LogP2.00
Rot. Bonds12

About N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23626110) has the molecular formula C31H40N6O5S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23626110
Molecular FormulaC31H40N6O5S2
Molecular Weight640.83 g/mol
Exact Mass640.25
IUPAC NameN-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESNS(=O)(=O)N1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1
InChIInChI=1S/C31H40N6O5S2/c32-44(41,42)37-19-17-36(18-20-37)16-8-15-33-28(38)25(21-23-9-2-1-3-10-23)34-30(40)31(13-6-7-14-31)35-29(39)27-22-24-11-4-5-12-26(24)43-27/h1-5,9-12,22,25H,6-8,13-21H2,(H,33,38)(H,34,40)(H,35,39)(H2,32,41,42)/t25-/m1/s1
InChIKeyTVTZPOSOEOOMLE-RUZDIDTESA-N
XLogP2.00
TPSA153.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.83
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23626110) is N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is NS(=O)(=O)N1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1.
What is the InChIKey of N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is TVTZPOSOEOOMLE-RUZDIDTESA-N. The full InChI is InChI=1S/C31H40N6O5S2/c32-44(41,42)37-19-17-36(18-20-37)16-8-15-33-28(38)25(21-23-9-2-1-3-10-23)34-30(40)31(13-6-7-14-31)35-29(39)27-22-24-11-4-5-12-26(24)43-27/h1-5,9-12,22,25H,6-8,13-21H2,(H,33,38)(H,34,40)(H,35,39)(H2,32,41,42)/t25-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 640.83 g/mol, XLogP of 2.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23626110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).