2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine

C141H267N35O40 — CID 161249042

About 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine

2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine (PubChem CID 161249042) has the molecular formula C141H267N35O40 and a molecular weight of 3092.89 g/mol. Its IUPAC name is 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine.

Molecular Properties

• Compound Name: 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine
• PubChem CID: 161249042
• Molecular Formula: C141H267N35O40
• Molecular Weight: 3092.89 g/mol
• Exact Mass: 3090.99
• IUPAC Name: 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine
• SMILES: C#CC#CC.CCOC(=O)CN(CC(=O)OCC)CC(O)COCC(COCC(O)CN(CC(=O)OCC)CC(=O)OCC)(COCC(O)CN(CC(=O)OCC)CC(=O)OCC)COCC(O)CN(CC(=O)OCC)CC(=O)OCC.NCCN1CCNCC1.O=C(CN(CC(=O)NCCN1CCNCC1)CC(O)COCC(COCC(O)CN(CC(=O)NCCN1CCNCC1)CC(=O)NCCN1CCNCC1)(COCC(O)CN(CC(=O)NCCN1CCNCC1)CC(=O)NCCN1CCNCC1)COCC(O)CN(CC(=O)NCCN1CCNCC1)CC(=O)NCCN1CCNCC1)NCCN1CCNCC1
• InChI: InChI=1S/C81H160N28O16.C49H88N4O24.C6H15N3.C5H4/c110-69(49-106(53-73(114)90-17-41-98-25-1-82-2-26-98)54-74(115)91-18-42-99-27-3-83-4-28-99)61-122-65-81(66-123-62-70(111)50-107(55-75(116)92-19-43-100-29-5-84-6-30-100)56-76(117)93-20-44-101-31-7-85-8-32-101,67-124-63-71(112)51-108(57-77(118)94-21-45-102-33-9-86-10-34-102)58-78(119)95-22-46-103-35-11-87-12-36-103)68-125-64-72(113)52-109(59-79(120)96-23-47-104-37-13-88-14-38-104)60-80(121)97-24-48-105-39-15-89-16-40-105;1-9-70-41(58)21-50(22-42(59)71-10-2)17-37(54)29-66-33-49(34-67-30-38(55)18-51(23-43(60)72-11-3)24-44(61)73-12-4,35-68-31-39(56)19-52(25-45(62)74-13-5)26-46(63)75-14-6)36-69-32-40(57)20-53(27-47(64)76-15-7)28-48(65)77-16-8;7-1-4-9-5-2-8-3-6-9;1-3-5-4-2/h69-72,82-89,110-113H,1-68H2,(H,90,114)(H,91,115)(H,92,116)(H,93,117)(H,94,118)(H,95,119)(H,96,120)(H,97,121);37-40,54-57H,9-36H2,1-8H3;8H,1-7H2;1H,2H3
• InChIKey: VBAGDUARHGDHKZ-UHFFFAOYSA-N
• XLogP: -18.45
• TPSA: 868.25 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 67
• Rotatable Bonds: 114
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3092.89
LogP ≤ 5	-18.45
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	67

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine?

The IUPAC name of 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine (CID 161249042) is 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine.

What is the SMILES notation for 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine?

The canonical SMILES for 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine is C#CC#CC.CCOC(=O)CN(CC(=O)OCC)CC(O)COCC(COCC(O)CN(CC(=O)OCC)CC(=O)OCC)(COCC(O)CN(CC(=O)OCC)CC(=O)OCC)COCC(O)CN(CC(=O)OCC)CC(=O)OCC.NCCN1CCNCC1.O=C(CN(CC(=O)NCCN1CCNCC1)CC(O)COCC(COCC(O)CN(CC(=O)NCCN1CCNCC1)CC(=O)NCCN1CCNCC1)(COCC(O)CN(CC(=O)NCCN1CCNCC1)CC(=O)NCCN1CCNCC1)COCC(O)CN(CC(=O)NCCN1CCNCC1)CC(=O)NCCN1CCNCC1)NCCN1CCNCC1.

What is the InChIKey of 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine?

The InChIKey is VBAGDUARHGDHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H160N28O16.C49H88N4O24.C6H15N3.C5H4/c110-69(49-106(53-73(114)90-17-41-98-25-1-82-2-26-98)54-74(115)91-18-42-99-27-3-83-4-28-99)61-122-65-81(66-123-62-70(111)50-107(55-75(116)92-19-43-100-29-5-84-6-30-100)56-76(117)93-20-44-101-31-7-85-8-32-101,67-124-63-71(112)51-108(57-77(118)94-21-45-102-33-9-86-10-34-102)58-78(119)95-22-46-103-35-11-87-12-36-103)68-125-64-72(113)52-109(59-79(120)96-23-47-104-37-13-88-14-38-104)60-80(121)97-24-48-105-39-15-89-16-40-105;1-9-70-41(58)21-50(22-42(59)71-10-2)17-37(54)29-66-33-49(34-67-30-38(55)18-51(23-43(60)72-11-3)24-44(61)73-12-4,35-68-31-39(56)19-52(25-45(62)74-13-5)26-46(63)75-14-6)36-69-32-40(57)20-53(27-47(64)76-15-7)28-48(65)77-16-8;7-1-4-9-5-2-8-3-6-9;1-3-5-4-2/h69-72,82-89,110-113H,1-68H2,(H,90,114)(H,91,115)(H,92,116)(H,93,117)(H,94,118)(H,95,119)(H,96,120)(H,97,121);37-40,54-57H,9-36H2,1-8H3;8H,1-7H2;1H,2H3.

What are the key properties of 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine?

2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine has a molecular weight of 3092.89 g/mol, XLogP of -18.45, 114 rotatable bonds, 26 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]amino]-N-(2-piperazin-1-ylethyl)acetamide;ethyl 2-[[3-[3-[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate;penta-1,3-diyne;2-piperazin-1-ylethanamine is sourced from PubChem (CID 161249042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).