2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid

C56H66N10O12S — CID 174168972

About 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid

2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid (PubChem CID 174168972) has the molecular formula C56H66N10O12S and a molecular weight of 1103.27 g/mol. Its IUPAC name is 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
• PubChem CID: 174168972
• Molecular Formula: C56H66N10O12S
• Molecular Weight: 1103.27 g/mol
• Exact Mass: 1102.46
• IUPAC Name: 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
• SMILES: C=C1CCC(n2c(=O)n(C)c3cc(CC4CCC(CC(=O)N5CC[C@H]6CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc7ccc(S(C)(=O)=O)cc7)N6C(=O)[C@@H](NC(=O)c6cc7cc(C(=O)O)ccc7[nH]6)C5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C56H66N10O12S/c1-31-4-18-46(52(71)59-31)66-44-19-11-35(25-47(44)63(2)56(66)76)24-32-5-7-33(8-6-32)26-49(68)64-23-22-38-13-20-45(53(72)61-41(17-21-48(57)67)50(69)58-29-34-9-14-39(15-10-34)79(3,77)78)65(38)54(73)43(30-64)62-51(70)42-28-37-27-36(55(74)75)12-16-40(37)60-42/h9-12,14-16,19,25,27-28,32-33,38,41,43,45-46,60H,1,4-8,13,17-18,20-24,26,29-30H2,2-3H3,(H2,57,67)(H,58,69)(H,59,71)(H,61,72)(H,62,70)(H,74,75)/t32?,33?,38-,41+,43+,45+,46?/m1/s1
• InChIKey: LJPPISCHWKQCRW-AOVZLOHCSA-N
• XLogP: 3.08
• TPSA: 314.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.27
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?

The IUPAC name of 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid (CID 174168972) is 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid.

What is the SMILES notation for 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?

The canonical SMILES for 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid is C=C1CCC(n2c(=O)n(C)c3cc(CC4CCC(CC(=O)N5CC[C@H]6CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc7ccc(S(C)(=O)=O)cc7)N6C(=O)[C@@H](NC(=O)c6cc7cc(C(=O)O)ccc7[nH]6)C5)CC4)ccc32)C(=O)N1.

What is the InChIKey of 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?

The InChIKey is LJPPISCHWKQCRW-AOVZLOHCSA-N. The full InChI is InChI=1S/C56H66N10O12S/c1-31-4-18-46(52(71)59-31)66-44-19-11-35(25-47(44)63(2)56(66)76)24-32-5-7-33(8-6-32)26-49(68)64-23-22-38-13-20-45(53(72)61-41(17-21-48(57)67)50(69)58-29-34-9-14-39(15-10-34)79(3,77)78)65(38)54(73)43(30-64)62-51(70)42-28-37-27-36(55(74)75)12-16-40(37)60-42/h9-12,14-16,19,25,27-28,32-33,38,41,43,45-46,60H,1,4-8,13,17-18,20-24,26,29-30H2,2-3H3,(H2,57,67)(H,58,69)(H,59,71)(H,61,72)(H,62,70)(H,74,75)/t32?,33?,38-,41+,43+,45+,46?/m1/s1.

What are the key properties of 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?

2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid has a molecular weight of 1103.27 g/mol, XLogP of 3.08, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 174168972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).