2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane

C54H75AuN10O9S — CID 160705423

About 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane

2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane (PubChem CID 160705423) has the molecular formula C54H75AuN10O9S and a molecular weight of 1237.29 g/mol. Its IUPAC name is 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane
• PubChem CID: 160705423
• Molecular Formula: C54H75AuN10O9S
• Molecular Weight: 1237.29 g/mol
• Exact Mass: 1236.51
• IUPAC Name: 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane
• SMILES: C.C.C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)C(C)C5CCC(=O)NCCCCC(C(=O)CNC(=O)CNC(=O)C(N)C[S-])C(=O)NCCOCCOCC(N)=O)C4=N3)C(CC)=C1C.[Au+]
• InChI: InChI=1S/C52H68N10O9S.2CH4.Au/c1-7-31-27(3)37-20-39-29(5)33(49(61-39)35-19-43(63)48-30(6)40(62-50(35)48)22-42-32(8-2)28(4)38(60-42)21-41(31)59-37)12-13-46(66)55-14-10-9-11-34(51(68)56-15-16-70-17-18-71-25-45(54)65)44(64)23-57-47(67)24-58-52(69)36(53)26-72;;;/h7,20-22,29,33-34,36,61,63,72H,1,8-19,23-26,53H2,2-6H3,(H2,54,65)(H,55,66)(H,56,68)(H,57,67)(H,58,69);2*1H4;/q;;;+1/p-1/b39-20-,41-21-,42-22-,49-35-
• InChIKey: HOKZIPMNIVGRPE-OCQGIFBUSA-M
• XLogP: 4.11
• TPSA: 290.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.29
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane?

The IUPAC name of 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane (CID 160705423) is 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane.

What is the SMILES notation for 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane?

The canonical SMILES for 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane is C.C.C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)C(C)C5CCC(=O)NCCCCC(C(=O)CNC(=O)CNC(=O)C(N)C[S-])C(=O)NCCOCCOCC(N)=O)C4=N3)C(CC)=C1C.[Au+].

What is the InChIKey of 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane?

The InChIKey is HOKZIPMNIVGRPE-OCQGIFBUSA-M. The full InChI is InChI=1S/C52H68N10O9S.2CH4.Au/c1-7-31-27(3)37-20-39-29(5)33(49(61-39)35-19-43(63)48-30(6)40(62-50(35)48)22-42-32(8-2)28(4)38(60-42)21-41(31)59-37)12-13-46(66)55-14-10-9-11-34(51(68)56-15-16-70-17-18-71-25-45(54)65)44(64)23-57-47(67)24-58-52(69)36(53)26-72;;;/h7,20-22,29,33-34,36,61,63,72H,1,8-19,23-26,53H2,2-6H3,(H2,54,65)(H,55,66)(H,56,68)(H,57,67)(H,58,69);2*1H4;/q;;;+1/p-1/b39-20-,41-21-,42-22-,49-35-;;;.

What are the key properties of 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane?

2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane has a molecular weight of 1237.29 g/mol, XLogP of 4.11, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoylamino]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane is sourced from PubChem (CID 160705423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).