(2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide

C64H77N10O13P — CID 155707212

IUPAC(2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
SMILESCCOP(=O)(OCC)C(=O)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6[C@@H]5CCC(=O)NC5=O)CC4)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3O)cc2c1
InChIInChI=1S/C64H77N10O13P/c1-4-86-88(85,87-5-2)63(83)43-21-23-46-44(35-43)36-48(66-46)59(79)68-49-37-72(56(77)34-39-18-16-38(17-19-39)32-40-20-25-50-53(33-40)71(3)64(84)74(50)52-27-29-55(76)69-61(52)81)31-30-45-22-26-51(73(45)62(49)82)60(80)67-47(24-28-54(65)75)58(78)70-57(41-12-8-6-9-13-41)42-14-10-7-11-15-42/h6-15,20-21,23,25,33,35-36,38-39,45,47,49,51-52,57,62,66,82H,4-5,16-19,22,24,26-32,34,37H2,1-3H3,(H2,65,75)(H,67,80)(H,68,79)(H,70,78)(H,69,76,81)/t38?,39?,45-,47+,49+,51+,52-,62?/m1/s1
InChIKeyLMPCJPFJLHCQJW-HWGKMRAXSA-N
MW1225.35 g/mol
LogP5.78
Rot. Bonds22

About (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide

(2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide (PubChem CID 155707212) has the molecular formula C64H77N10O13P and a molecular weight of 1225.35 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
PubChem CID155707212
Molecular FormulaC64H77N10O13P
Molecular Weight1225.35 g/mol
Exact Mass1224.54
IUPAC Name(2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
SMILESCCOP(=O)(OCC)C(=O)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6[C@@H]5CCC(=O)NC5=O)CC4)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3O)cc2c1
InChIInChI=1S/C64H77N10O13P/c1-4-86-88(85,87-5-2)63(83)43-21-23-46-44(35-43)36-48(66-46)59(79)68-49-37-72(56(77)34-39-18-16-38(17-19-39)32-40-20-25-50-53(33-40)71(3)64(84)74(50)52-27-29-55(76)69-61(52)81)31-30-45-22-26-51(73(45)62(49)82)60(80)67-47(24-28-54(65)75)58(78)70-57(41-12-8-6-9-13-41)42-14-10-7-11-15-42/h6-15,20-21,23,25,33,35-36,38-39,45,47,49,51-52,57,62,66,82H,4-5,16-19,22,24,26-32,34,37H2,1-3H3,(H2,65,75)(H,67,80)(H,68,79)(H,70,78)(H,69,76,81)/t38?,39?,45-,47+,49+,51+,52-,62?/m1/s1
InChIKeyLMPCJPFJLHCQJW-HWGKMRAXSA-N
XLogP5.78
TPSA315.66 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001225.35
LogP ≤ 55.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide with MolForge

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Related Compounds

[2-[[(5S,8S,10aR)-8-[(5-amino-2-methyl-5-oxopentan-2-yl)carbamoyl]-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 166754479
[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155189305
(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
[2-[[(5R,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclohexyl]propanoyl]-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 166013123
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155189519
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155189842
[2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
CID 170203240
(5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane
CID 167594740
[2-[[(8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 170203310
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
[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]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-carbonyl]phosphonic acid
CID 174168942
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 170205720

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?
The IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide (CID 155707212) is (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide.
What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?
The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide is CCOP(=O)(OCC)C(=O)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6[C@@H]5CCC(=O)NC5=O)CC4)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3O)cc2c1.
What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?
The InChIKey is LMPCJPFJLHCQJW-HWGKMRAXSA-N. The full InChI is InChI=1S/C64H77N10O13P/c1-4-86-88(85,87-5-2)63(83)43-21-23-46-44(35-43)36-48(66-46)59(79)68-49-37-72(56(77)34-39-18-16-38(17-19-39)32-40-20-25-50-53(33-40)71(3)64(84)74(50)52-27-29-55(76)69-61(52)81)31-30-45-22-26-51(73(45)62(49)82)60(80)67-47(24-28-54(65)75)58(78)70-57(41-12-8-6-9-13-41)42-14-10-7-11-15-42/h6-15,20-21,23,25,33,35-36,38-39,45,47,49,51-52,57,62,66,82H,4-5,16-19,22,24,26-32,34,37H2,1-3H3,(H2,65,75)(H,67,80)(H,68,79)(H,70,78)(H,69,76,81)/t38?,39?,45-,47+,49+,51+,52-,62?/m1/s1.
What are the key properties of (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?
(2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide has a molecular weight of 1225.35 g/mol, XLogP of 5.78, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S,8S,10aR)-5-[(5-diethoxyphosphorylcarbonyl-1H-indole-2-carbonyl)amino]-3-[2-[4-[[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide is sourced from PubChem (CID 155707212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).