[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

C58H65N12O13P — CID 155189305

IUPAC[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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)cc21
InChIInChI=1S/C58H65N12O13P/c1-65-47-28-34(12-17-44(47)70(58(65)80)46-19-21-49(72)63-55(46)77)31-66-24-26-67(27-25-66)33-50(73)68-23-22-39-14-18-45(54(76)61-41(16-20-48(59)71)52(74)64-51(35-8-4-2-5-9-35)36-10-6-3-7-11-36)69(39)56(78)43(32-68)62-53(75)42-30-38-29-37(13-15-40(38)60-42)57(79)84(81,82)83/h2-13,15,17,28-30,39,41,43,45-46,51,60H,14,16,18-27,31-33H2,1H3,(H2,59,71)(H,61,76)(H,62,75)(H,64,74)(H,63,72,77)(H2,81,82,83)/t39-,41?,43+,45+,46?/m1/s1
InChIKeyZSEKZRYRVLCHHY-NVZXCLRWSA-N
MW1169.20 g/mol
LogP1.28
Rot. Bonds18

About [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

[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 (PubChem CID 155189305) has the molecular formula C58H65N12O13P and a molecular weight of 1169.20 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155189305
Molecular FormulaC58H65N12O13P
Molecular Weight1169.20 g/mol
Exact Mass1168.45
IUPAC Name[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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)cc21
InChIInChI=1S/C58H65N12O13P/c1-65-47-28-34(12-17-44(47)70(58(65)80)46-19-21-49(72)63-55(46)77)31-66-24-26-67(27-25-66)33-50(73)68-23-22-39-14-18-45(54(76)61-41(16-20-48(59)71)52(74)64-51(35-8-4-2-5-9-35)36-10-6-3-7-11-36)69(39)56(78)43(32-68)62-53(75)42-30-38-29-37(13-15-40(38)60-42)57(79)84(81,82)83/h2-13,15,17,28-30,39,41,43,45-46,51,60H,14,16,18-27,31-33H2,1H3,(H2,59,71)(H,61,76)(H,62,75)(H,64,74)(H,63,72,77)(H2,81,82,83)/t39-,41?,43+,45+,46?/m1/s1
InChIKeyZSEKZRYRVLCHHY-NVZXCLRWSA-N
XLogP1.28
TPSA340.98 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.20
LogP ≤ 51.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)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-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?
The InChIKey is ZSEKZRYRVLCHHY-NVZXCLRWSA-N. The full InChI is InChI=1S/C58H65N12O13P/c1-65-47-28-34(12-17-44(47)70(58(65)80)46-19-21-49(72)63-55(46)77)31-66-24-26-67(27-25-66)33-50(73)68-23-22-39-14-18-45(54(76)61-41(16-20-48(59)71)52(74)64-51(35-8-4-2-5-9-35)36-10-6-3-7-11-36)69(39)56(78)43(32-68)62-53(75)42-30-38-29-37(13-15-40(38)60-42)57(79)84(81,82)83/h2-13,15,17,28-30,39,41,43,45-46,51,60H,14,16,18-27,31-33H2,1H3,(H2,59,71)(H,61,76)(H,62,75)(H,64,74)(H,63,72,77)(H2,81,82,83)/t39-,41?,43+,45+,46?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1169.20 g/mol, XLogP of 1.28, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155189305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).