[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

C48H62N9O12P — CID 166754479

IUPAC[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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(C)(C)CCC(N)=O)N5C(O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)cc21
InChIInChI=1S/C48H62N9O12P/c1-48(2,18-16-39(49)58)53-44(63)37-13-10-31-17-19-55(25-34(45(64)56(31)37)51-42(61)33-24-30-23-29(9-11-32(30)50-33)46(65)70(67,68)69)41(60)22-27-6-4-26(5-7-27)20-28-8-12-35-38(21-28)54(3)47(66)57(35)36-14-15-40(59)52-43(36)62/h8-9,11-12,21,23-24,26-27,31,34,36-37,45,50,64H,4-7,10,13-20,22,25H2,1-3H3,(H2,49,58)(H,51,61)(H,53,63)(H,52,59,62)(H2,67,68,69)/t26?,27?,31-,34+,36?,37+,45?/m1/s1
InChIKeyAZWOGRBHCQAOCH-VLPOUSFHSA-N
MW988.05 g/mol
LogP2.20
Rot. Bonds14

About [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

[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 (PubChem CID 166754479) has the molecular formula C48H62N9O12P and a molecular weight of 988.05 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166754479
Molecular FormulaC48H62N9O12P
Molecular Weight988.05 g/mol
Exact Mass987.43
IUPAC Name[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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(C)(C)CCC(N)=O)N5C(O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)cc21
InChIInChI=1S/C48H62N9O12P/c1-48(2,18-16-39(49)58)53-44(63)37-13-10-31-17-19-55(25-34(45(64)56(31)37)51-42(61)33-24-30-23-29(9-11-32(30)50-33)46(65)70(67,68)69)41(60)22-27-6-4-26(5-7-27)20-28-8-12-35-38(21-28)54(3)47(66)57(35)36-14-15-40(59)52-43(36)62/h8-9,11-12,21,23-24,26-27,31,34,36-37,45,50,64H,4-7,10,13-20,22,25H2,1-3H3,(H2,49,58)(H,51,61)(H,53,63)(H,52,59,62)(H2,67,68,69)/t26?,27?,31-,34+,36?,37+,45?/m1/s1
InChIKeyAZWOGRBHCQAOCH-VLPOUSFHSA-N
XLogP2.20
TPSA308.56 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.05
LogP ≤ 52.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(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
[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
(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-[[(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
[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
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-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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 174168642
[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
(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(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-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
CID 167676775
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 174168952
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(C)(C)CCC(N)=O)N5C(O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)cc21.
What is the InChIKey of [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?
The InChIKey is AZWOGRBHCQAOCH-VLPOUSFHSA-N. The full InChI is InChI=1S/C48H62N9O12P/c1-48(2,18-16-39(49)58)53-44(63)37-13-10-31-17-19-55(25-34(45(64)56(31)37)51-42(61)33-24-30-23-29(9-11-32(30)50-33)46(65)70(67,68)69)41(60)22-27-6-4-26(5-7-27)20-28-8-12-35-38(21-28)54(3)47(66)57(35)36-14-15-40(59)52-43(36)62/h8-9,11-12,21,23-24,26-27,31,34,36-37,45,50,64H,4-7,10,13-20,22,25H2,1-3H3,(H2,49,58)(H,51,61)(H,53,63)(H,52,59,62)(H2,67,68,69)/t26?,27?,31-,34+,36?,37+,45?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 988.05 g/mol, XLogP of 2.20, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166754479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).