(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C76H98Cl3F2N9O15S5 — CID 161098388

IUPAC(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)OC(=O)NCCCN.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCNC(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O.O=S(=O)(Cl)c1ccc(F)cc1Cl
InChIInChI=1S/C24H27ClFN3O4S2.C23H33N3O4S.C15H17NO3S.C8H18N2O2.C6H3Cl2FO2S/c1-15(2)12-19(29-24(31)21-13-16-6-3-4-7-20(16)34-21)23(30)27-10-5-11-28-35(32,33)22-9-8-17(26)14-18(22)25;1-15(2)13-17(20(27)24-11-8-12-25-22(29)30-23(3,4)5)26-21(28)19-14-16-9-6-7-10-18(16)31-19;1-9(2)7-11(15(18)19)16-14(17)13-8-10-5-3-4-6-12(10)20-13;1-8(2,3)12-7(11)10-6-4-5-9;7-5-3-4(9)1-2-6(5)12(8,10)11/h3-4,6-9,13-15,19,28H,5,10-12H2,1-2H3,(H,27,30)(H,29,31);6-7,9-10,14-15,17H,8,11-13H2,1-5H3,(H,24,27)(H,25,29)(H,26,28);3-6,8-9,11H,7H2,1-2H3,(H,16,17)(H,18,19);4-6,9H2,1-3H3,(H,10,11);1-3H/t19-;17-;11-;;/m000../s1
InChIKeyUICIDUMYHWBVHR-CDMCOJDUSA-N
MW1682.36 g/mol
LogP14.80
Rot. Bonds29

About (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 161098388) has the molecular formula C76H98Cl3F2N9O15S5 and a molecular weight of 1682.36 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID161098388
Molecular FormulaC76H98Cl3F2N9O15S5
Molecular Weight1682.36 g/mol
Exact Mass1679.48
IUPAC Name(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)OC(=O)NCCCN.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCNC(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O.O=S(=O)(Cl)c1ccc(F)cc1Cl
InChIInChI=1S/C24H27ClFN3O4S2.C23H33N3O4S.C15H17NO3S.C8H18N2O2.C6H3Cl2FO2S/c1-15(2)12-19(29-24(31)21-13-16-6-3-4-7-20(16)34-21)23(30)27-10-5-11-28-35(32,33)22-9-8-17(26)14-18(22)25;1-15(2)13-17(20(27)24-11-8-12-25-22(29)30-23(3,4)5)26-21(28)19-14-16-9-6-7-10-18(16)31-19;1-9(2)7-11(15(18)19)16-14(17)13-8-10-5-3-4-6-12(10)20-13;1-8(2,3)12-7(11)10-6-4-5-9;7-5-3-4(9)1-2-6(5)12(8,10)11/h3-4,6-9,13-15,19,28H,5,10-12H2,1-2H3,(H,27,30)(H,29,31);6-7,9-10,14-15,17H,8,11-13H2,1-5H3,(H,24,27)(H,25,29)(H,26,28);3-6,8-9,11H,7H2,1-2H3,(H,16,17)(H,18,19);4-6,9H2,1-3H3,(H,10,11);1-3H/t19-;17-;11-;;/m000../s1
InChIKeyUICIDUMYHWBVHR-CDMCOJDUSA-N
XLogP14.80
TPSA365.79 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.36
LogP ≤ 514.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[3-[(2,4-dichlorophenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008210
N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008255
N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008230
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(3-cyclopropylpropanoylamino)-4-methylpentanamide
CID 11576514
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 23630422
benzyl 4-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160506452
tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160930799
2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 11512909
N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11548931
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
CID 11526778
N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008256
N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11642719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 161098388) is (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)(C)OC(=O)NCCCN.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCNC(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O.O=S(=O)(Cl)c1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is UICIDUMYHWBVHR-CDMCOJDUSA-N. The full InChI is InChI=1S/C24H27ClFN3O4S2.C23H33N3O4S.C15H17NO3S.C8H18N2O2.C6H3Cl2FO2S/c1-15(2)12-19(29-24(31)21-13-16-6-3-4-7-20(16)34-21)23(30)27-10-5-11-28-35(32,33)22-9-8-17(26)14-18(22)25;1-15(2)13-17(20(27)24-11-8-12-25-22(29)30-23(3,4)5)26-21(28)19-14-16-9-6-7-10-18(16)31-19;1-9(2)7-11(15(18)19)16-14(17)13-8-10-5-3-4-6-12(10)20-13;1-8(2,3)12-7(11)10-6-4-5-9;7-5-3-4(9)1-2-6(5)12(8,10)11/h3-4,6-9,13-15,19,28H,5,10-12H2,1-2H3,(H,27,30)(H,29,31);6-7,9-10,14-15,17H,8,11-13H2,1-5H3,(H,24,27)(H,25,29)(H,26,28);3-6,8-9,11H,7H2,1-2H3,(H,16,17)(H,18,19);4-6,9H2,1-3H3,(H,10,11);1-3H/t19-;17-;11-;;/m000../s1.
What are the key properties of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 1682.36 g/mol, XLogP of 14.80, 29 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 161098388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).