[4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid

C37H48N10O10P2 — CID 171561344

IUPAC[4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid
SMILESCNc1nc2cc(C=O)cc(OC/C=C/Cn3cc(N)cn3)c2n1C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCC(=O)NCCCC(O)(P(O)O)P(O)O)c21
InChIInChI=1S/C37H48N10O10P2/c1-39-35-43-28-17-25(23-48)19-30(56-15-6-5-12-45-22-27(38)21-42-45)33(28)46(35)13-3-4-14-47-34-29(44-36(47)40-2)18-26(24-49)20-31(34)57-16-7-9-32(50)41-11-8-10-37(51,58(52)53)59(54)55/h3-6,17-24,51-55H,7-16,38H2,1-2H3,(H,39,43)(H,40,44)(H,41,50)/b4-3+,6-5+
InChIKeyHARRHXGSLOXMEI-VNKDHWASSA-N
MW854.80 g/mol
LogP3.06
Rot. Bonds24

About [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid

[4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid (PubChem CID 171561344) has the molecular formula C37H48N10O10P2 and a molecular weight of 854.80 g/mol. Its IUPAC name is [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid.

Molecular Properties

Compound Name[4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid
PubChem CID171561344
Molecular FormulaC37H48N10O10P2
Molecular Weight854.80 g/mol
Exact Mass854.30
IUPAC Name[4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid
SMILESCNc1nc2cc(C=O)cc(OC/C=C/Cn3cc(N)cn3)c2n1C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCC(=O)NCCCC(O)(P(O)O)P(O)O)c21
InChIInChI=1S/C37H48N10O10P2/c1-39-35-43-28-17-25(23-48)19-30(56-15-6-5-12-45-22-27(38)21-42-45)33(28)46(35)13-3-4-14-47-34-29(44-36(47)40-2)18-26(24-49)20-31(34)57-16-7-9-32(50)41-11-8-10-37(51,58(52)53)59(54)55/h3-6,17-24,51-55H,7-16,38H2,1-2H3,(H,39,43)(H,40,44)(H,41,50)/b4-3+,6-5+
InChIKeyHARRHXGSLOXMEI-VNKDHWASSA-N
XLogP3.06
TPSA286.39 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.80
LogP ≤ 53.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine
CID 178003093
N-[[N-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-(methylideneamino)-6-(3-sulfanylpropoxy)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
CID 178003767
1-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561431
4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 171561291
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide
CID 131999927
3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide
CID 176944719
[6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine
CID 171520119
1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine
CID 170571076
3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid
CID 171561683
N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
CID 171561637
(Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine
CID 171561362
1-[(E)-4-[7-[3-(3-aminopropanoylamino)propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 167379883

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid?
The IUPAC name of [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid (CID 171561344) is [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid.
What is the SMILES notation for [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid?
The canonical SMILES for [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid is CNc1nc2cc(C=O)cc(OC/C=C/Cn3cc(N)cn3)c2n1C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCC(=O)NCCCC(O)(P(O)O)P(O)O)c21.
What is the InChIKey of [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid?
The InChIKey is HARRHXGSLOXMEI-VNKDHWASSA-N. The full InChI is InChI=1S/C37H48N10O10P2/c1-39-35-43-28-17-25(23-48)19-30(56-15-6-5-12-45-22-27(38)21-42-45)33(28)46(35)13-3-4-14-47-34-29(44-36(47)40-2)18-26(24-49)20-31(34)57-16-7-9-32(50)41-11-8-10-37(51,58(52)53)59(54)55/h3-6,17-24,51-55H,7-16,38H2,1-2H3,(H,39,43)(H,40,44)(H,41,50)/b4-3+,6-5+.
What are the key properties of [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid?
[4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid has a molecular weight of 854.80 g/mol, XLogP of 3.06, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid is sourced from PubChem (CID 171561344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).