2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

C₅₈H₁₁₃N₁₆O₁₇P₃ — CID 159827648

About 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (PubChem CID 159827648) has the molecular formula C₅₈H₁₁₃N₁₆O₁₇P₃ and a molecular weight of 1399.56 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
• PubChem CID: 159827648
• Molecular Formula: C₅₈H₁₁₃N₁₆O₁₇P₃
• Molecular Weight: 1399.56 g/mol
• Exact Mass: 1398.77
• IUPAC Name: 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
• SMILES: CCC(CCCN=C(N)N)C(=O)NCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CCCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1
• InChI: InChI=1S/C58H113N16O17P3/c1-10-46(17-15-23-65-56(59)60)54(79)67-32-49(77)31-47(18-16-24-66-57(61)62)55(80)64-22-13-11-12-19-48(76)20-14-21-53(78)71-33-43(2)89-50(36-71)39-86-92(82,42-63-5)73-34-44(3)90-51(37-73)40-88-94(84,69(8)9)74-35-45(4)91-52(38-74)41-87-93(83,68(6)7)72-27-25-70(26-28-72)58(81)85-30-29-75/h43-47,50-52,63,75H,10-42H2,1-9H3,(H,64,80)(H,67,79)(H4,59,60,65)(H4,61,62,66)
• InChIKey: VPAYWLHRODPNDH-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 426.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.56
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The IUPAC name of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (CID 159827648) is 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The canonical SMILES for 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is CCC(CCCN=C(N)N)C(=O)NCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CCCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1.

What is the InChIKey of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The InChIKey is VPAYWLHRODPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H113N16O17P3/c1-10-46(17-15-23-65-56(59)60)54(79)67-32-49(77)31-47(18-16-24-66-57(61)62)55(80)64-22-13-11-12-19-48(76)20-14-21-53(78)71-33-43(2)89-50(36-71)39-86-92(82,42-63-5)73-34-44(3)90-51(37-73)40-88-94(84,69(8)9)74-35-45(4)91-52(38-74)41-87-93(83,68(6)7)72-27-25-70(26-28-72)58(81)85-30-29-75/h43-47,50-52,63,75H,10-42H2,1-9H3,(H,64,80)(H,67,79)(H4,59,60,65)(H4,61,62,66).

What are the key properties of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate has a molecular weight of 1399.56 g/mol, XLogP of 1.53, 43 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is sourced from PubChem (CID 159827648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159827648 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.