[5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate

C37H58N8O20S — CID 145059760

IUPAC[5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate
SMILESCNC(CC(O)C(O)NC(=O)C1C(O)C(C)CN1C(=O)C(NC(=O)C(NC(=O)C1CC(O)CN1C)C(O)C(O)c1ccc(O)c(OS(=O)(=O)O)c1)C(O)CC(N)=O)C(=O)NC(C=O)C(C)O
InChIInChI=1S/C37H58N8O20S/c1-14-11-45(28(29(14)53)36(60)43-34(58)23(51)9-18(39-3)32(56)40-19(13-46)15(2)47)37(61)26(22(50)10-25(38)52)41-35(59)27(42-33(57)20-8-17(48)12-44(20)4)31(55)30(54)16-5-6-21(49)24(7-16)65-66(62,63)64/h5-7,13-15,17-20,22-23,26-31,34,39,47-51,53-55,58H,8-12H2,1-4H3,(H2,38,52)(H,40,56)(H,41,59)(H,42,57)(H,43,60)(H,62,63,64)
InChIKeyIVTINKHCWUIFQT-UHFFFAOYSA-N
MW966.97 g/mol
LogP-8.72
Rot. Bonds23

About [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate

[5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate (PubChem CID 145059760) has the molecular formula C37H58N8O20S and a molecular weight of 966.97 g/mol. Its IUPAC name is [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate
PubChem CID145059760
Molecular FormulaC37H58N8O20S
Molecular Weight966.97 g/mol
Exact Mass966.35
IUPAC Name[5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate
SMILESCNC(CC(O)C(O)NC(=O)C1C(O)C(C)CN1C(=O)C(NC(=O)C(NC(=O)C1CC(O)CN1C)C(O)C(O)c1ccc(O)c(OS(=O)(=O)O)c1)C(O)CC(N)=O)C(=O)NC(C=O)C(C)O
InChIInChI=1S/C37H58N8O20S/c1-14-11-45(28(29(14)53)36(60)43-34(58)23(51)9-18(39-3)32(56)40-19(13-46)15(2)47)37(61)26(22(50)10-25(38)52)41-35(59)27(42-33(57)20-8-17(48)12-44(20)4)31(55)30(54)16-5-6-21(49)24(7-16)65-66(62,63)64/h5-7,13-15,17-20,22-23,26-31,34,39,47-51,53-55,58H,8-12H2,1-4H3,(H2,38,52)(H,40,56)(H,41,59)(H,42,57)(H,43,60)(H,62,63,64)
InChIKeyIVTINKHCWUIFQT-UHFFFAOYSA-N
XLogP-8.72
TPSA457.81 Ų
H-Bond Donors16
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.97
LogP ≤ 5-8.72
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate with MolForge

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Related Compounds

[5-[4-[[5-amino-1-[2-[[4-amino-5-[[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]amino]-1,2-dihydroxy-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-methyl-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate;ethane
CID 91152607
(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 142218273
(2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
CID 90686573
(2S,3S,4S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-[[(4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
CID 59111879
1-[2-[[2-[[1-[2-[[4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
CID 20603801
(2S,3S,4S)-1-[(2S,3R)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-N-[(2R)-2-hydroxy-2-methoxy-1-[[4-[4-(4-methoxyphenyl)phenyl]benzoyl]amino]ethyl]-4-methylpyrrolidine-2-carboxamide
CID 174026288
N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143241837
(2R,4R,5R)-N-[(2S,3S)-1-[(2S,4R)-2-[[(2S,3S,4S)-1-[[(2S,3S)-1-[(2R,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydroxy-1-[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 169433634
[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,20R,21R,24S,25S,26S)-18-amino-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
CID 58841436
[5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
CID 102177329
(2S,4R)-1-[(3R)-2-[[(3S,4S)-2-[[(2S,4R)-1-[(3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-N-[(1R,2R,4S)-1,2-dihydroxy-4-[[4-[4-[4-(5,5,5-trifluoropentoxy)phenyl]phenyl]benzoyl]amino]hex-5-ynyl]-4-methylpyrrolidine-2-carboxamide
CID 170183920
[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
CID 25110697

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate?
The IUPAC name of [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate (CID 145059760) is [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate is CNC(CC(O)C(O)NC(=O)C1C(O)C(C)CN1C(=O)C(NC(=O)C(NC(=O)C1CC(O)CN1C)C(O)C(O)c1ccc(O)c(OS(=O)(=O)O)c1)C(O)CC(N)=O)C(=O)NC(C=O)C(C)O.
What is the InChIKey of [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate?
The InChIKey is IVTINKHCWUIFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N8O20S/c1-14-11-45(28(29(14)53)36(60)43-34(58)23(51)9-18(39-3)32(56)40-19(13-46)15(2)47)37(61)26(22(50)10-25(38)52)41-35(59)27(42-33(57)20-8-17(48)12-44(20)4)31(55)30(54)16-5-6-21(49)24(7-16)65-66(62,63)64/h5-7,13-15,17-20,22-23,26-31,34,39,47-51,53-55,58H,8-12H2,1-4H3,(H2,38,52)(H,40,56)(H,41,59)(H,42,57)(H,43,60)(H,62,63,64).
What are the key properties of [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate?
[5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate has a molecular weight of 966.97 g/mol, XLogP of -8.72, 23 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 145059760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).