4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;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

C94H106BrClN10O20S2 — CID 158098160

About 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;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-[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 158098160) has the molecular formula C94H106BrClN10O20S2 and a molecular weight of 1875.42 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-[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-[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: 158098160
• Molecular Formula: C94H106BrClN10O20S2
• Molecular Weight: 1875.42 g/mol
• Exact Mass: 1872.59
• IUPAC Name: 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;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.Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
• InChI: InChI=1S/C35H32ClNO8S.C32H46N4O8.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;1-18-5-7-19(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);5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)/b18-17+;;/t;21-,24-,25-;/m.0./s1
• InChIKey: FOXNKYCUCZHUGN-RYKSISACSA-N
• XLogP: 15.83
• TPSA: 406.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.42
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-[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-[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 158098160) is 4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;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-[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-[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.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-[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 FOXNKYCUCZHUGN-RYKSISACSA-N. The full InChI is InChI=1S/C35H32ClNO8S.C32H46N4O8.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;1-18-5-7-19(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);5-12,15-17H,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-[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-[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 1875.42 g/mol, XLogP of 15.83, 40 rotatable bonds, 6 hydrogen bond donors, and 24 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-[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 158098160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).