16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid

C93H97N13O22S9 — CID 158259636

IUPAC16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid
SMILESCN(CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)CCCSSc1ccccn1.CNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.O=C(CCCSSc1ccccn1)ON1C(=O)CCC1=O.O=C(O)CCCS.O=C(O)CCCSSc1ccccn1.O=C1CCC(=O)N1O.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C31H30N4O6S2.C22H21N3O5.C13H14N2O4S2.C10H8N2S2.C9H11NO2S2.C4H5NO3.C4H8O2S/c1-34(29(38)6-4-10-42-43-28-5-2-3-7-32-28)8-9-35-30-23-13-26-27(41-18-40-26)14-25(23)33-15-24(30)21-11-19(16-36)20(17-37)12-22(21)31(35)39;1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28;16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10;1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;11-9(12)5-3-7-13-14-8-4-1-2-6-10-8;6-3-1-2-4(7)5(3)8;5-4(6)2-1-3-7/h2-3,5,7,11-15,36-37H,4,6,8-10,16-18H2,1H3;4-8,23,26-27H,2-3,9-11H2,1H3;1-2,4,8H,3,5-7,9H2;1-8H;1-2,4,6H,3,5,7H2,(H,11,12);8H,1-2H2;7H,1-3H2,(H,5,6)
InChIKeyGHSIWIHRRUJLEZ-UHFFFAOYSA-N
MW2037.47 g/mol
LogP14.60
Rot. Bonds35

About 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid

16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid (PubChem CID 158259636) has the molecular formula C93H97N13O22S9 and a molecular weight of 2037.47 g/mol. Its IUPAC name is 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid.

Molecular Properties

Compound Name16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid
PubChem CID158259636
Molecular FormulaC93H97N13O22S9
Molecular Weight2037.47 g/mol
Exact Mass2035.44
IUPAC Name16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid
SMILESCN(CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)CCCSSc1ccccn1.CNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.O=C(CCCSSc1ccccn1)ON1C(=O)CCC1=O.O=C(O)CCCS.O=C(O)CCCSSc1ccccn1.O=C1CCC(=O)N1O.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C31H30N4O6S2.C22H21N3O5.C13H14N2O4S2.C10H8N2S2.C9H11NO2S2.C4H5NO3.C4H8O2S/c1-34(29(38)6-4-10-42-43-28-5-2-3-7-32-28)8-9-35-30-23-13-26-27(41-18-40-26)14-25(23)33-15-24(30)21-11-19(16-36)20(17-37)12-22(21)31(35)39;1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28;16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10;1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;11-9(12)5-3-7-13-14-8-4-1-2-6-10-8;6-3-1-2-4(7)5(3)8;5-4(6)2-1-3-7/h2-3,5,7,11-15,36-37H,4,6,8-10,16-18H2,1H3;4-8,23,26-27H,2-3,9-11H2,1H3;1-2,4,8H,3,5-7,9H2;1-8H;1-2,4,6H,3,5,7H2,(H,11,12);8H,1-2H2;7H,1-3H2,(H,5,6)
InChIKeyGHSIWIHRRUJLEZ-UHFFFAOYSA-N
XLogP14.60
TPSA480.30 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds35
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002037.47
LogP ≤ 514.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid?
The IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid (CID 158259636) is 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid.
What is the SMILES notation for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid?
The canonical SMILES for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid is CN(CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)CCCSSc1ccccn1.CNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.O=C(CCCSSc1ccccn1)ON1C(=O)CCC1=O.O=C(O)CCCS.O=C(O)CCCSSc1ccccn1.O=C1CCC(=O)N1O.c1ccc(SSc2ccccn2)nc1.
What is the InChIKey of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid?
The InChIKey is GHSIWIHRRUJLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6S2.C22H21N3O5.C13H14N2O4S2.C10H8N2S2.C9H11NO2S2.C4H5NO3.C4H8O2S/c1-34(29(38)6-4-10-42-43-28-5-2-3-7-32-28)8-9-35-30-23-13-26-27(41-18-40-26)14-25(23)33-15-24(30)21-11-19(16-36)20(17-37)12-22(21)31(35)39;1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28;16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10;1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;11-9(12)5-3-7-13-14-8-4-1-2-6-10-8;6-3-1-2-4(7)5(3)8;5-4(6)2-1-3-7/h2-3,5,7,11-15,36-37H,4,6,8-10,16-18H2,1H3;4-8,23,26-27H,2-3,9-11H2,1H3;1-2,4,8H,3,5-7,9H2;1-8H;1-2,4,6H,3,5,7H2,(H,11,12);8H,1-2H2;7H,1-3H2,(H,5,6).
What are the key properties of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid?
16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid has a molecular weight of 2037.47 g/mol, XLogP of 14.60, 35 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate;1-hydroxypyrrolidine-2,5-dione;4-(pyridin-2-yldisulfanyl)butanoic acid;2-(pyridin-2-yldisulfanyl)pyridine;4-sulfanylbutanoic acid is sourced from PubChem (CID 158259636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).