[(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium

C33H61N4O8+ — CID 58593510

About [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium

[(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium (PubChem CID 58593510) has the molecular formula C33H61N4O8+ and a molecular weight of 641.87 g/mol. Its IUPAC name is [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 58593510
• Molecular Formula: C33H61N4O8+
• Molecular Weight: 641.87 g/mol
• Exact Mass: 641.45
• IUPAC Name: [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(=O)CN(C)C(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)OC(C)OC(C)=O)[C@@H](C(=O)C(C)C)N(C)C(C)C
• InChI: InChI=1S/C33H60N4O8/c1-14-15-18-24(6)31(29(30(40)22(2)3)36(10)23(4)5)45-28(39)21-35(9)32(41)27(19-16-17-20-37(11,12)13)34-33(42)44-26(8)43-25(7)38/h14-15,22-24,26-27,29,31H,16-21H2,1-13H3/p+1/b15-14+/t24-,26?,27+,29-,31-/m1/s1
• InChIKey: YKPIYSQRFGNYHL-FLDFUOBGSA-O
• XLogP: 3.77
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.87
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium (CID 58593510) is [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium is C/C=C/C[C@@H](C)[C@@H](OC(=O)CN(C)C(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)OC(C)OC(C)=O)[C@@H](C(=O)C(C)C)N(C)C(C)C.

What is the InChIKey of [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium?

The InChIKey is YKPIYSQRFGNYHL-FLDFUOBGSA-O. The full InChI is InChI=1S/C33H60N4O8/c1-14-15-18-24(6)31(29(30(40)22(2)3)36(10)23(4)5)45-28(39)21-35(9)32(41)27(19-16-17-20-37(11,12)13)34-33(42)44-26(8)43-25(7)38/h14-15,22-24,26-27,29,31H,16-21H2,1-13H3/p+1/b15-14+/t24-,26?,27+,29-,31-/m1/s1.

What are the key properties of [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium?

[(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium has a molecular weight of 641.87 g/mol, XLogP of 3.77, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,4S,5R,6R)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]-3-oxodec-8-en-5-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 58593510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).