(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide

C60H75N10O14PS — CID 167589591

About (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide

(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide (PubChem CID 167589591) has the molecular formula C60H75N10O14PS and a molecular weight of 1223.36 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide
• PubChem CID: 167589591
• Molecular Formula: C60H75N10O14PS
• Molecular Weight: 1223.36 g/mol
• Exact Mass: 1222.49
• IUPAC Name: (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide
• SMILES: CCOP(C)(=O)C(=O)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc5ccc(S(=O)(=O)C(C)C)cc5)N4C3=O)cc2c1
• InChI: InChI=1S/C60H75N10O14PS/c1-6-84-85(5,81)59(79)39-14-18-43-40(30-39)31-45(63-43)55(75)65-46-33-68(53(73)29-36-9-7-35(8-10-36)27-38-13-20-47-50(28-38)67(4)60(80)70(47)49-22-24-52(72)66-57(49)77)26-25-41-15-21-48(69(41)58(46)78)56(76)64-44(19-23-51(61)71)54(74)62-32-37-11-16-42(17-12-37)86(82,83)34(2)3/h11-14,16-18,20,28,30-31,34-36,41,44,46,48-49,63H,6-10,15,19,21-27,29,32-33H2,1-5H3,(H2,61,71)(H,62,74)(H,64,76)(H,65,75)(H,66,72,77)/t35?,36?,41-,44+,46+,48+,49?,85?/m1/s1
• InChIKey: IGILWVOPNUIFGE-FJLISKIBSA-N
• XLogP: 4.26
• TPSA: 337.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.36
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide?

The IUPAC name of (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide (CID 167589591) is (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide?

The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide is CCOP(C)(=O)C(=O)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc5ccc(S(=O)(=O)C(C)C)cc5)N4C3=O)cc2c1.

What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide?

The InChIKey is IGILWVOPNUIFGE-FJLISKIBSA-N. The full InChI is InChI=1S/C60H75N10O14PS/c1-6-84-85(5,81)59(79)39-14-18-43-40(30-39)31-45(63-43)55(75)65-46-33-68(53(73)29-36-9-7-35(8-10-36)27-38-13-20-47-50(28-38)67(4)60(80)70(47)49-22-24-52(72)66-57(49)77)26-25-41-15-21-48(69(41)58(46)78)56(76)64-44(19-23-51(61)71)54(74)62-32-37-11-16-42(17-12-37)86(82,83)34(2)3/h11-14,16-18,20,28,30-31,34-36,41,44,46,48-49,63H,6-10,15,19,21-27,29,32-33H2,1-5H3,(H2,61,71)(H,62,74)(H,64,76)(H,65,75)(H,66,72,77)/t35?,36?,41-,44+,46+,48+,49?,85?/m1/s1.

What are the key properties of (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide?

(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide has a molecular weight of 1223.36 g/mol, XLogP of 4.26, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide is sourced from PubChem (CID 167589591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).