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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide

C110H120N12O24S4 — CID 157205296

About 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide

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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide (PubChem CID 157205296) has the molecular formula C110H120N12O24S4 and a molecular weight of 2122.50 g/mol. Its IUPAC name is 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide.

Molecular Properties

• Compound Name: 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide
• PubChem CID: 157205296
• Molecular Formula: C110H120N12O24S4
• Molecular Weight: 2122.50 g/mol
• Exact Mass: 2120.74
• IUPAC Name: 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide
• SMILES: CSC(C)(C)CCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CSC(C)CCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CSCCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CSCCCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
• InChI: InChI=1S/C29H33N3O6S.C28H31N3O6S.C27H29N3O6S.C26H27N3O6S/c1-29(2,39-4)6-5-26(35)31(3)7-8-32-27-21-11-24-25(38-16-37-24)12-23(21)30-13-22(27)19-9-17(14-33)18(15-34)10-20(19)28(32)36;1-16(38-3)4-5-26(34)30(2)6-7-31-27-21-10-24-25(37-15-36-24)11-23(21)29-12-22(27)19-8-17(13-32)18(14-33)9-20(19)28(31)35;1-29(25(33)4-3-7-37-2)5-6-30-26-20-10-23-24(36-15-35-23)11-22(20)28-12-21(26)18-8-16(13-31)17(14-32)9-19(18)27(30)34;1-28(24(32)3-6-36-2)4-5-29-25-19-9-22-23(35-14-34-22)10-21(19)27-11-20(25)17-7-15(12-30)16(13-31)8-18(17)26(29)33/h9-13,33-34H,5-8,14-16H2,1-4H3;8-12,16,32-33H,4-7,13-15H2,1-3H3;8-12,31-32H,3-7,13-15H2,1-2H3;7-11,30-31H,3-6,12-14H2,1-2H3
• InChIKey: ARGXWMFOTUHKDK-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 456.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.50
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide?

The IUPAC name of 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide (CID 157205296) is 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide.

What is the SMILES notation for 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide?

The canonical SMILES for 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide is CSC(C)(C)CCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CSC(C)CCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CSCCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CSCCCC(=O)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.

What is the InChIKey of 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide?

The InChIKey is ARGXWMFOTUHKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S.C28H31N3O6S.C27H29N3O6S.C26H27N3O6S/c1-29(2,39-4)6-5-26(35)31(3)7-8-32-27-21-11-24-25(38-16-37-24)12-23(21)30-13-22(27)19-9-17(14-33)18(15-34)10-20(19)28(32)36;1-16(38-3)4-5-26(34)30(2)6-7-31-27-21-10-24-25(37-15-36-24)11-23(21)29-12-22(27)19-8-17(13-32)18(14-33)9-20(19)28(31)35;1-29(25(33)4-3-7-37-2)5-6-30-26-20-10-23-24(36-15-35-23)11-22(20)28-12-21(26)18-8-16(13-31)17(14-32)9-19(18)27(30)34;1-28(24(32)3-6-36-2)4-5-29-25-19-9-22-23(35-14-34-22)10-21(19)27-11-20(25)17-7-15(12-30)16(13-31)8-18(17)26(29)33/h9-13,33-34H,5-8,14-16H2,1-4H3;8-12,16,32-33H,4-7,13-15H2,1-3H3;8-12,31-32H,3-7,13-15H2,1-2H3;7-11,30-31H,3-6,12-14H2,1-2H3.

What are the key properties of 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide?

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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide has a molecular weight of 2122.50 g/mol, XLogP of 12.85, 35 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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,4-dimethyl-4-methylsulfanylpentanamide;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-methylsulfanylbutanamide;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-methylsulfanylpentanamide;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-3-methylsulfanylpropanamide is sourced from PubChem (CID 157205296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).