2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate

C104H196N8O29 — CID 91226217

About 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate

2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 91226217) has the molecular formula C104H196N8O29 and a molecular weight of 2022.74 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 91226217
• Molecular Formula: C104H196N8O29
• Molecular Weight: 2022.74 g/mol
• Exact Mass: 2021.41
• IUPAC Name: 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C104H196N8O29/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-64-130-75-83(134-65-43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)76-138-103(129)111-57-41-36-37-53-93(122)112-104(77-131-69-54-90(119)108-61-47-58-105-87(116)50-38-44-66-135-100-80(3)94(123)97(126)84(72-113)139-100,78-132-70-55-91(120)109-62-48-59-106-88(117)51-39-45-67-136-101-81(4)95(124)98(127)85(73-114)140-101)79-133-71-56-92(121)110-63-49-60-107-89(118)52-40-46-68-137-102-82(5)96(125)99(128)86(74-115)141-102/h80-86,94-102,113-115,123-128H,6-79H2,1-5H3,(H,105,116)(H,106,117)(H,107,118)(H,108,119)(H,109,120)(H,110,121)(H,111,129)(H,112,122)
• InChIKey: BTFOYOWAUOSMIX-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 525.63 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 94
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2022.74
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate (CID 91226217) is 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is BTFOYOWAUOSMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H196N8O29/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-64-130-75-83(134-65-43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)76-138-103(129)111-57-41-36-37-53-93(122)112-104(77-131-69-54-90(119)108-61-47-58-105-87(116)50-38-44-66-135-100-80(3)94(123)97(126)84(72-113)139-100,78-132-70-55-91(120)109-62-48-59-106-88(117)51-39-45-67-136-101-81(4)95(124)98(127)85(73-114)140-101)79-133-71-56-92(121)110-63-49-60-107-89(118)52-40-46-68-137-102-82(5)96(125)99(128)86(74-115)141-102/h80-86,94-102,113-115,123-128H,6-79H2,1-5H3,(H,105,116)(H,106,117)(H,107,118)(H,108,119)(H,109,120)(H,110,121)(H,111,129)(H,112,122).

What are the key properties of 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 2022.74 g/mol, XLogP of 9.93, 94 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 91226217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).