2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane

C52H67N7O13 — CID 160871139

About 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane

2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane (PubChem CID 160871139) has the molecular formula C52H67N7O13 and a molecular weight of 998.14 g/mol. Its IUPAC name is 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane.

Molecular Properties

• Compound Name: 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane
• PubChem CID: 160871139
• Molecular Formula: C52H67N7O13
• Molecular Weight: 998.14 g/mol
• Exact Mass: 997.48
• IUPAC Name: 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane
• SMILES: C.CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)N(CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C51H63N7O13.CH4/c1-8-10-11-12-15-71-30(7)48-28(5)36-17-35-27(4)32(13-14-41(60)56(20-42(61)57(22-44(63)64)23-45(65)66)21-43(62)58(24-46(67)68)25-47(69)70)50(54-35)33-16-40(59)49-29(6)37(55-51(33)49)18-38-31(9-2)26(3)34(52-38)19-39(48)53-36;/h17-19,27,30,32,54,59H,8-16,20-25H2,1-7H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70);1H4/b35-17-,38-18-,39-19-,50-33-;/t27-,30?,32-;/m0./s1
• InChIKey: XXTOYVFYUGUIGO-GCCCVYCVSA-N
• XLogP: 5.88
• TPSA: 288.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	998.14
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane?

The IUPAC name of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane (CID 160871139) is 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane.

What is the SMILES notation for 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane?

The canonical SMILES for 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane is C.CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)N(CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O)C4=N3)C(CC)=C1C.

What is the InChIKey of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane?

The InChIKey is XXTOYVFYUGUIGO-GCCCVYCVSA-N. The full InChI is InChI=1S/C51H63N7O13.CH4/c1-8-10-11-12-15-71-30(7)48-28(5)36-17-35-27(4)32(13-14-41(60)56(20-42(61)57(22-44(63)64)23-45(65)66)21-43(62)58(24-46(67)68)25-47(69)70)50(54-35)33-16-40(59)49-29(6)37(55-51(33)49)18-38-31(9-2)26(3)34(52-38)19-39(48)53-36;/h17-19,27,30,32,54,59H,8-16,20-25H2,1-7H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70);1H4/b35-17-,38-18-,39-19-,50-33-;/t27-,30?,32-;/m0./s1.

What are the key properties of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane?

2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane has a molecular weight of 998.14 g/mol, XLogP of 5.88, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid;methane is sourced from PubChem (CID 160871139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).