aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

C88H152N8O39 — CID 157253240

About aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 157253240) has the molecular formula C88H152N8O39 and a molecular weight of 1946.20 g/mol. Its IUPAC name is aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

• Compound Name: aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• PubChem CID: 157253240
• Molecular Formula: C88H152N8O39
• Molecular Weight: 1946.20 g/mol
• Exact Mass: 1945.02
• IUPAC Name: aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• SMILES: CC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)OCN)CCCCC2)OC(CO)C(O)C1O.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C77H142N6O33.C11H10N2O6/c1-55-66(92)69(95)59(48-84)114-72(55)108-44-41-102-38-35-99-30-22-79-63(89)17-27-105-51-76(52-106-28-18-64(90)80-23-31-100-36-39-103-42-45-109-73-56(2)67(93)70(96)60(49-85)115-73,53-107-29-19-65(91)81-24-32-101-37-40-104-43-46-110-74-57(3)68(94)71(97)61(50-86)116-74)47-58(87)15-11-8-6-4-5-7-9-12-16-62(88)82-25-33-112-77(20-13-10-14-21-77)113-34-26-83-75(98)111-54-78;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h55-57,59-61,66-74,84-86,92-97H,4-54,78H2,1-3H3,(H,79,89)(H,80,90)(H,81,91)(H,82,88)(H,83,98);1-2H,3-6H2
• InChIKey: AWOSGVLLWZQAQL-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 637.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 74
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1946.20
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The IUPAC name of aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 157253240) is aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

What is the SMILES notation for aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The canonical SMILES for aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is CC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)OCN)CCCCC2)OC(CO)C(O)C1O.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The InChIKey is AWOSGVLLWZQAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H142N6O33.C11H10N2O6/c1-55-66(92)69(95)59(48-84)114-72(55)108-44-41-102-38-35-99-30-22-79-63(89)17-27-105-51-76(52-106-28-18-64(90)80-23-31-100-36-39-103-42-45-109-73-56(2)67(93)70(96)60(49-85)115-73,53-107-29-19-65(91)81-24-32-101-37-40-104-43-46-110-74-57(3)68(94)71(97)61(50-86)116-74)47-58(87)15-11-8-6-4-5-7-9-12-16-62(88)82-25-33-112-77(20-13-10-14-21-77)113-34-26-83-75(98)111-54-78;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h55-57,59-61,66-74,84-86,92-97H,4-54,78H2,1-3H3,(H,79,89)(H,80,90)(H,81,91)(H,82,88)(H,83,98);1-2H,3-6H2.

What are the key properties of aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 1946.20 g/mol, XLogP of -2.86, 74 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for aminomethyl N-[2-[1-[2-[[15-[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-14,14-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 157253240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).