(2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate

C103H147BrN12O13S — CID 162083958

About (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate

(2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate (PubChem CID 162083958) has the molecular formula C103H147BrN12O13S and a molecular weight of 1873.35 g/mol. Its IUPAC name is (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate
• PubChem CID: 162083958
• Molecular Formula: C103H147BrN12O13S
• Molecular Weight: 1873.35 g/mol
• Exact Mass: 1871.01
• IUPAC Name: (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate
• SMILES: C=CC[C@@H](CC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)C)C(C)=O.CCCC[C@@H](CC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@@H](CC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)(C)C)c1ncn[nH]1.CSCCC(CC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(CC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(C)=O
• InChI: InChI=1S/C37H54N6O5.C33H46BrN3O4.C33H47N3O4S/c1-8-9-15-26(34-38-23-39-41-34)19-32(44)30(18-28-22-42(36(47)48-7)31-17-11-10-16-29(28)31)40-35(46)27(21-37(4,5)6)20-33(45)43-24(2)13-12-14-25(43)3;1-7-11-24(23(6)38)17-30(39)29(19-27-26-14-8-9-15-28(26)35-32(27)34)36-33(41)25(16-20(2)3)18-31(40)37-21(4)12-10-13-22(37)5;1-20-9-8-10-21(2)36(20)32(39)19-28(24-13-14-24)33(40)35-30(31(38)17-25(23(4)37)15-16-41-5)18-27-22(3)34-29-12-7-6-11-26(27)29/h10-11,16-17,22-27,30H,8-9,12-15,18-21H2,1-7H3,(H,40,46)(H,38,39,41);7-9,14-15,20-22,24-25,29,35H,1,10-13,16-19H2,2-6H3,(H,36,41);6-7,11-12,20-21,24-25,28,30,34H,8-10,13-19H2,1-5H3,(H,35,40)/t24-,25+,26-,27-,30+;21-,22+,24-,25+,29+;20-,21+,25?,28?,30-/m001/s1
• InChIKey: ZCSBHHIXMJUTIW-OKALTYLRSA-N
• XLogP: 18.73
• TPSA: 337.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.35
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate?

The IUPAC name of (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate (CID 162083958) is (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate.

What is the SMILES notation for (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate?

The canonical SMILES for (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate is C=CC[C@@H](CC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)C)C(C)=O.CCCC[C@@H](CC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@@H](CC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)(C)C)c1ncn[nH]1.CSCCC(CC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(CC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(C)=O.

What is the InChIKey of (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate?

The InChIKey is ZCSBHHIXMJUTIW-OKALTYLRSA-N. The full InChI is InChI=1S/C37H54N6O5.C33H46BrN3O4.C33H47N3O4S/c1-8-9-15-26(34-38-23-39-41-34)19-32(44)30(18-28-22-42(36(47)48-7)31-17-11-10-16-29(28)31)40-35(46)27(21-37(4,5)6)20-33(45)43-24(2)13-12-14-25(43)3;1-7-11-24(23(6)38)17-30(39)29(19-27-26-14-8-9-15-28(26)35-32(27)34)36-33(41)25(16-20(2)3)18-31(40)37-21(4)12-10-13-22(37)5;1-20-9-8-10-21(2)36(20)32(39)19-28(24-13-14-24)33(40)35-30(31(38)17-25(23(4)37)15-16-41-5)18-27-22(3)34-29-12-7-6-11-26(27)29/h10-11,16-17,22-27,30H,8-9,12-15,18-21H2,1-7H3,(H,40,46)(H,38,39,41);7-9,14-15,20-22,24-25,29,35H,1,10-13,16-19H2,2-6H3,(H,36,41);6-7,11-12,20-21,24-25,28,30,34H,8-10,13-19H2,1-5H3,(H,35,40)/t24-,25+,26-,27-,30+;21-,22+,24-,25+,29+;20-,21+,25?,28?,30-/m001/s1.

What are the key properties of (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate?

(2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate has a molecular weight of 1873.35 g/mol, XLogP of 18.73, 42 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate is sourced from PubChem (CID 162083958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).