N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide

C77H138N10O34 — CID 90394624

About N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide

N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide (PubChem CID 90394624) has the molecular formula C77H138N10O34 and a molecular weight of 1747.99 g/mol. Its IUPAC name is N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide
• PubChem CID: 90394624
• Molecular Formula: C77H138N10O34
• Molecular Weight: 1747.99 g/mol
• Exact Mass: 1746.94
• IUPAC Name: N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide
• SMILES: NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2N)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2N)NC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)CCN3C(=O)C=CC3=O)CCCC2)OC(CO)C(O)C1O
• InChI: InChI=1S/C77H138N10O34/c78-64-70(102)67(99)53(47-88)119-73(64)114-44-41-108-38-35-105-30-21-81-58(93)16-27-111-50-76(51-112-28-17-59(94)82-22-31-106-36-39-109-42-45-115-74-65(79)71(103)68(100)54(48-89)120-74,52-113-29-18-60(95)83-23-32-107-37-40-110-43-46-116-75-66(80)72(104)69(101)55(49-90)121-75)86-61(96)12-8-6-4-2-1-3-5-7-11-56(91)84-24-33-117-77(19-9-10-20-77)118-34-25-85-57(92)15-26-87-62(97)13-14-63(87)98/h13-14,53-55,64-75,88-90,99-104H,1-12,15-52,78-80H2,(H,81,93)(H,82,94)(H,83,95)(H,84,91)(H,85,92)(H,86,96)
• InChIKey: JTPYMRTZSFKYRD-UHFFFAOYSA-N
• XLogP: -7.39
• TPSA: 629.02 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 37
• Rotatable Bonds: 71
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.99
LogP ≤ 5	-7.39
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	37

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 N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide?

The IUPAC name of N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide (CID 90394624) is N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide.

What is the SMILES notation for N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide?

The canonical SMILES for N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide is NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2N)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2N)NC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)CCN3C(=O)C=CC3=O)CCCC2)OC(CO)C(O)C1O.

What is the InChIKey of N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide?

The InChIKey is JTPYMRTZSFKYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H138N10O34/c78-64-70(102)67(99)53(47-88)119-73(64)114-44-41-108-38-35-105-30-21-81-58(93)16-27-111-50-76(51-112-28-17-59(94)82-22-31-106-36-39-109-42-45-115-74-65(79)71(103)68(100)54(48-89)120-74,52-113-29-18-60(95)83-23-32-107-37-40-110-43-46-116-75-66(80)72(104)69(101)55(49-90)121-75)86-61(96)12-8-6-4-2-1-3-5-7-11-56(91)84-24-33-117-77(19-9-10-20-77)118-34-25-85-57(92)15-26-87-62(97)13-14-63(87)98/h13-14,53-55,64-75,88-90,99-104H,1-12,15-52,78-80H2,(H,81,93)(H,82,94)(H,83,95)(H,84,91)(H,85,92)(H,86,96).

What are the key properties of N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide?

N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide has a molecular weight of 1747.99 g/mol, XLogP of -7.39, 71 rotatable bonds, 18 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethyl]dodecanediamide is sourced from PubChem (CID 90394624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).