4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid

C123H135BrClN15O24S5 — CID 159928268

About 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid

4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid (PubChem CID 159928268) has the molecular formula C123H135BrClN15O24S5 and a molecular weight of 2483.21 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 159928268
• Molecular Formula: C123H135BrClN15O24S5
• Molecular Weight: 2483.21 g/mol
• Exact Mass: 2479.73
• IUPAC Name: 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCNC(=O)C[C@H](NC(=O)[C@H](CC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1cn(C=O)c2ccccc12)C(=O)O.CCCc1cc(C(=O)NOCc2ccccc2)ccc1OC(C(=O)CS(=O)(=O)/C=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cc3ccccc3s2)nc1.Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
• InChI: InChI=1S/C35H32ClNO8S.C32H46N4O8.C29H29N5O4S3.C27H28BrN5O4S/c1-2-6-26-19-28(35(39)37-44-21-25-7-4-3-5-8-25)12-15-31(26)45-34(27-11-16-32-33(20-27)43-23-42-32)30(38)22-46(40,41)18-17-24-9-13-29(36)14-10-24;1-7-8-13-33-28(39)17-25(30(41)42)34-29(40)21(15-22-18-36(19-37)26-12-10-9-11-23(22)26)16-27(38)24(14-20(2)3)35-31(43)44-32(4,5)6;1-29(2,3)20-9-11-22(12-10-20)41(35,36)34-26-25(24-15-19-7-5-6-8-23(19)40-24)27(33-18-32-26)37-13-14-38-28-30-16-21(39-4)17-31-28;1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h3-5,7-20,34H,2,6,21-23H2,1H3,(H,37,39);9-12,18-21,24-25H,7-8,13-17H2,1-6H3,(H,33,39)(H,34,40)(H,35,43)(H,41,42);5-12,15-18H,13-14H2,1-4H3,(H,32,33,34);5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)/b18-17+;;;/t;21-,24-,25-;;/m.0../s1
• InChIKey: NZHNVPLRZWQLGN-UYZSNLGQSA-N
• XLogP: 22.26
• TPSA: 522.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 50
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2483.21
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid (CID 159928268) is 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid is CCCCNC(=O)C[C@H](NC(=O)[C@H](CC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1cn(C=O)c2ccccc12)C(=O)O.CCCc1cc(C(=O)NOCc2ccccc2)ccc1OC(C(=O)CS(=O)(=O)/C=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cc3ccccc3s2)nc1.Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.

What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NZHNVPLRZWQLGN-UYZSNLGQSA-N. The full InChI is InChI=1S/C35H32ClNO8S.C32H46N4O8.C29H29N5O4S3.C27H28BrN5O4S/c1-2-6-26-19-28(35(39)37-44-21-25-7-4-3-5-8-25)12-15-31(26)45-34(27-11-16-32-33(20-27)43-23-42-32)30(38)22-46(40,41)18-17-24-9-13-29(36)14-10-24;1-7-8-13-33-28(39)17-25(30(41)42)34-29(40)21(15-22-18-36(19-37)26-12-10-9-11-23(22)26)16-27(38)24(14-20(2)3)35-31(43)44-32(4,5)6;1-29(2,3)20-9-11-22(12-10-20)41(35,36)34-26-25(24-15-19-7-5-6-8-23(19)40-24)27(33-18-32-26)37-13-14-38-28-30-16-21(39-4)17-31-28;1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h3-5,7-20,34H,2,6,21-23H2,1H3,(H,37,39);9-12,18-21,24-25H,7-8,13-17H2,1-6H3,(H,33,39)(H,34,40)(H,35,43)(H,41,42);5-12,15-18H,13-14H2,1-4H3,(H,32,33,34);5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)/b18-17+;;;/t;21-,24-,25-;;/m.0../s1.

What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid?

4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2483.21 g/mol, XLogP of 22.26, 50 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[5-(1-benzothiophen-2-yl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 159928268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).