(3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate

C94H185N7O12 — CID 158717969

About (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate

(3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate (PubChem CID 158717969) has the molecular formula C94H185N7O12 and a molecular weight of 1605.55 g/mol. Its IUPAC name is (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate.

Molecular Properties

• Compound Name: (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
• PubChem CID: 158717969
• Molecular Formula: C94H185N7O12
• Molecular Weight: 1605.55 g/mol
• Exact Mass: 1604.41
• IUPAC Name: (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
• SMILES: CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H](N)C(=O)ON1C(=O)CCC1=O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC1=O)C[C@H](O)CCCCCCCCCC
• InChI: InChI=1S/C60H120N4O6.C34H65N3O6/c1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4;1-3-5-7-9-11-13-15-17-21-29(38)27-36(28-30(39)22-18-16-14-12-10-8-6-4-2)26-20-19-23-31(35)34(42)43-37-32(40)24-25-33(37)41/h53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69);29-31,38-39H,3-28,35H2,1-2H3/t53-,54-,55-,56-,57-,58-;29-,30-,31-/m11/s1
• InChIKey: IJODPGCLRYKJEN-WPRCULJVSA-N
• XLogP: 19.66
• TPSA: 279.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 83
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.55
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?

The IUPAC name of (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate (CID 158717969) is (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate.

What is the SMILES notation for (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?

The canonical SMILES for (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate is CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H](N)C(=O)ON1C(=O)CCC1=O)C[C@H](O)CCCCCCCCCC.CCCCCCCCCC[C@@H](O)CN(CCCC[C@H]1NC(=O)[C@@H](CCCCN(C[C@H](O)CCCCCCCCCC)C[C@H](O)CCCCCCCCCC)NC1=O)C[C@H](O)CCCCCCCCCC.

What is the InChIKey of (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?

The InChIKey is IJODPGCLRYKJEN-WPRCULJVSA-N. The full InChI is InChI=1S/C60H120N4O6.C34H65N3O6/c1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4;1-3-5-7-9-11-13-15-17-21-29(38)27-36(28-30(39)22-18-16-14-12-10-8-6-4-2)26-20-19-23-31(35)34(42)43-37-32(40)24-25-33(37)41/h53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69);29-31,38-39H,3-28,35H2,1-2H3/t53-,54-,55-,56-,57-,58-;29-,30-,31-/m11/s1.

What are the key properties of (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?

(3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate has a molecular weight of 1605.55 g/mol, XLogP of 19.66, 83 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate is sourced from PubChem (CID 158717969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).