[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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

C61H73N10O13P — CID 170203328

IUPAC[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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(C2CCCC(=O)NC2=O)c2cccc(CCCCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)c21
InChIInChI=1S/C61H73N10O13P/c1-68-54-39(21-14-22-47(54)71(61(68)81)48-23-15-24-51(73)66-58(48)78)20-8-4-2-3-5-13-25-52(74)69-33-32-42-27-30-49(57(77)64-44(29-31-50(62)72)55(75)67-53(37-16-9-6-10-17-37)38-18-11-7-12-19-38)70(42)59(79)46(36-69)65-56(76)45-35-41-34-40(26-28-43(41)63-45)60(80)85(82,83)84/h6-7,9-12,14,16-19,21-22,26,28,34-35,42,44,46,48-49,53,55,63,67,75H,2-5,8,13,15,20,23-25,27,29-33,36H2,1H3,(H2,62,72)(H,64,77)(H,65,76)(H,66,73,78)(H2,82,83,84)/t42-,44+,46+,48?,49+,55?/m1/s1
InChIKeyUTSQHDCUVMEHQG-FPCFDCAMSA-N
MW1185.29 g/mol
LogP4.62
Rot. Bonds24

About [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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 170203328) has the molecular formula C61H73N10O13P and a molecular weight of 1185.29 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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 CID170203328
Molecular FormulaC61H73N10O13P
Molecular Weight1185.29 g/mol
Exact Mass1184.51
IUPAC Name[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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(C2CCCC(=O)NC2=O)c2cccc(CCCCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)c21
InChIInChI=1S/C61H73N10O13P/c1-68-54-39(21-14-22-47(54)71(61(68)81)48-23-15-24-51(73)66-58(48)78)20-8-4-2-3-5-13-25-52(74)69-33-32-42-27-30-49(57(77)64-44(29-31-50(62)72)55(75)67-53(37-16-9-6-10-17-37)38-18-11-7-12-19-38)70(42)59(79)46(36-69)65-56(76)45-35-41-34-40(26-28-43(41)63-45)60(80)85(82,83)84/h6-7,9-12,14,16-19,21-22,26,28,34-35,42,44,46,48-49,53,55,63,67,75H,2-5,8,13,15,20,23-25,27,29-33,36H2,1H3,(H2,62,72)(H,64,77)(H,65,76)(H,66,73,78)(H2,82,83,84)/t42-,44+,46+,48?,49+,55?/m1/s1
InChIKeyUTSQHDCUVMEHQG-FPCFDCAMSA-N
XLogP4.62
TPSA337.66 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.29
LogP ≤ 54.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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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Related Compounds

[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-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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 167621390
[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-[[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)-5-amino-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]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155189682
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
CID 175840601
[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
[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
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
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 155529688
[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
(2S)-2-[[(5S,8S,10aR)-5-[[5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carbonyl]amino]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395890

Frequently Asked Questions

What is the IUPAC name of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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 170203328) is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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(C2CCCC(=O)NC2=O)c2cccc(CCCCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)c21.
What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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 UTSQHDCUVMEHQG-FPCFDCAMSA-N. The full InChI is InChI=1S/C61H73N10O13P/c1-68-54-39(21-14-22-47(54)71(61(68)81)48-23-15-24-51(73)66-58(48)78)20-8-4-2-3-5-13-25-52(74)69-33-32-42-27-30-49(57(77)64-44(29-31-50(62)72)55(75)67-53(37-16-9-6-10-17-37)38-18-11-7-12-19-38)70(42)59(79)46(36-69)65-56(76)45-35-41-34-40(26-28-43(41)63-45)60(80)85(82,83)84/h6-7,9-12,14,16-19,21-22,26,28,34-35,42,44,46,48-49,53,55,63,67,75H,2-5,8,13,15,20,23-25,27,29-33,36H2,1H3,(H2,62,72)(H,64,77)(H,65,76)(H,66,73,78)(H2,82,83,84)/t42-,44+,46+,48?,49+,55?/m1/s1.
What are the key properties of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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 1185.29 g/mol, XLogP of 4.62, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1-hydroxy-5-oxopentan-2-yl]carbamoyl]-3-[9-[1-(2,7-dioxoazepan-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]nonanoyl]-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 170203328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).