[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

C38H62N8O20S — CID 91152607

About [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

[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 (PubChem CID 91152607) has the molecular formula C38H62N8O20S and a molecular weight of 983.02 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 91152607
• Molecular Formula: C38H62N8O20S
• Molecular Weight: 983.02 g/mol
• Exact Mass: 982.38
• IUPAC Name: [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
• SMILES: CC.CC(O)C(NC(=O)C(N)CC(O)C(O)NC(=O)C1C(O)C(C)CN1C(=O)C(NC(=O)C(C)C(O)C(O)c1ccc(O)c(OS(=O)(=O)O)c1)C(O)CC(N)=O)C(=O)N1CC(O)CC1C(N)=O
• InChI: InChI=1S/C36H56N8O20S.C2H6/c1-12-10-44(36(60)25(20(48)9-23(38)50)41-31(55)13(2)28(52)29(53)15-4-5-19(47)22(6-15)64-65(61,62)63)26(27(12)51)34(58)42-33(57)21(49)8-17(37)32(56)40-24(14(3)45)35(59)43-11-16(46)7-18(43)30(39)54;1-2/h4-6,12-14,16-18,20-21,24-29,33,45-49,51-53,57H,7-11,37H2,1-3H3,(H2,38,50)(H2,39,54)(H,40,56)(H,41,55)(H,42,58)(H,61,62,63);1-2H3
• InChIKey: CVLBDAYJFDQVNO-UHFFFAOYSA-N
• XLogP: -7.62
• TPSA: 485.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.02
LogP ≤ 5	-7.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC.CC(O)C(NC(=O)C(N)CC(O)C(O)NC(=O)C1C(O)C(C)CN1C(=O)C(NC(=O)C(C)C(O)C(O)c1ccc(O)c(OS(=O)(=O)O)c1)C(O)CC(N)=O)C(=O)N1CC(O)CC1C(N)=O.

What is the InChIKey of [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?

The InChIKey is CVLBDAYJFDQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N8O20S.C2H6/c1-12-10-44(36(60)25(20(48)9-23(38)50)41-31(55)13(2)28(52)29(53)15-4-5-19(47)22(6-15)64-65(61,62)63)26(27(12)51)34(58)42-33(57)21(49)8-17(37)32(56)40-24(14(3)45)35(59)43-11-16(46)7-18(43)30(39)54;1-2/h4-6,12-14,16-18,20-21,24-29,33,45-49,51-53,57H,7-11,37H2,1-3H3,(H2,38,50)(H2,39,54)(H,40,56)(H,41,55)(H,42,58)(H,61,62,63);1-2H3.

What are the key properties of [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?

[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 has a molecular weight of 983.02 g/mol, XLogP of -7.62, 21 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 91152607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).