3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate

C152H254N18O80 — CID 90692797

About 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate

3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate (PubChem CID 90692797) has the molecular formula C152H254N18O80 and a molecular weight of 3613.75 g/mol. Its IUPAC name is 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate
• PubChem CID: 90692797
• Molecular Formula: C152H254N18O80
• Molecular Weight: 3613.75 g/mol
• Exact Mass: 3611.64
• IUPAC Name: 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate
• SMILES: CCCOC(=O)NCCCOC(=O)COCC(=O)OCCN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CC(=O)NCCCOC(=O)COCC(=O)OCCN(CC)CCOC(=O)COCC(=O)OCCCNC(=O)CN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CCOC(=O)COCC(=O)OCCCNC(=O)OCCC.CCCOC(=O)NCCCOC(=O)COCC(=O)OCCN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CC(=O)NCCCOC(=O)COCC(=O)OCCN(CC)CCOC(=O)COCC(=O)OCCCNC(=O)CN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CCOC(=O)COCC(=O)OCCCNC(=O)OCCC
• InChI: InChI=1S/2C76H127N9O40/c2*1-6-29-122-73(100)79-19-13-35-112-63(90)49-106-55-69(96)118-41-25-84(26-42-119-70(97)56-107-50-64(91)113-36-14-20-80-74(101)123-30-7-2)45-59(86)77-17-11-33-110-61(88)47-104-53-67(94)116-39-23-83(10-5)24-40-117-68(95)54-105-48-62(89)111-34-12-18-78-60(87)46-85(27-43-120-71(98)57-108-51-65(92)114-37-15-21-81-75(102)124-31-8-3)28-44-121-72(99)58-109-52-66(93)115-38-16-22-82-76(103)125-32-9-4/h2*6-58H2,1-5H3,(H,77,86)(H,78,87)(H,79,100)(H,80,101)(H,81,102)(H,82,103)
• InChIKey: XZTGWTKQKCIMGC-UHFFFAOYSA-N
• XLogP: -4.70
• TPSA: 1184.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 86
• Rotatable Bonds: 158
• Heavy Atoms: 250
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3613.75
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	86

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate?

The IUPAC name of 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate (CID 90692797) is 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate.

What is the SMILES notation for 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate?

The canonical SMILES for 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate is CCCOC(=O)NCCCOC(=O)COCC(=O)OCCN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CC(=O)NCCCOC(=O)COCC(=O)OCCN(CC)CCOC(=O)COCC(=O)OCCCNC(=O)CN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CCOC(=O)COCC(=O)OCCCNC(=O)OCCC.CCCOC(=O)NCCCOC(=O)COCC(=O)OCCN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CC(=O)NCCCOC(=O)COCC(=O)OCCN(CC)CCOC(=O)COCC(=O)OCCCNC(=O)CN(CCOC(=O)COCC(=O)OCCCNC(=O)OCCC)CCOC(=O)COCC(=O)OCCCNC(=O)OCCC.

What is the InChIKey of 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate?

The InChIKey is XZTGWTKQKCIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C76H127N9O40/c2*1-6-29-122-73(100)79-19-13-35-112-63(90)49-106-55-69(96)118-41-25-84(26-42-119-70(97)56-107-50-64(91)113-36-14-20-80-74(101)123-30-7-2)45-59(86)77-17-11-33-110-61(88)47-104-53-67(94)116-39-23-83(10-5)24-40-117-68(95)54-105-48-62(89)111-34-12-18-78-60(87)46-85(27-43-120-71(98)57-108-51-65(92)114-37-15-21-81-75(102)124-31-8-3)28-44-121-72(99)58-109-52-66(93)115-38-16-22-82-76(103)125-32-9-4/h2*6-58H2,1-5H3,(H,77,86)(H,78,87)(H,79,100)(H,80,101)(H,81,102)(H,82,103).

What are the key properties of 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate?

3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate has a molecular weight of 3613.75 g/mol, XLogP of -4.70, 158 rotatable bonds, 12 hydrogen bond donors, and 86 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propyl 2-[2-[2-[2-[2-[2-[3-[[2-[bis[2-[2-[2-oxo-2-[3-(propoxycarbonylamino)propoxy]ethoxy]acetyl]oxyethyl]amino]acetyl]amino]propoxy]-2-oxoethoxy]acetyl]oxyethyl-ethylamino]ethoxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 90692797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).