N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide

C86H150N14O29 — CID 176852106

About N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide

N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide (PubChem CID 176852106) has the molecular formula C86H150N14O29 and a molecular weight of 1844.21 g/mol. Its IUPAC name is N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide
• PubChem CID: 176852106
• Molecular Formula: C86H150N14O29
• Molecular Weight: 1844.21 g/mol
• Exact Mass: 1843.07
• IUPAC Name: N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(=O)NCCCn2nnc3c2CCC2C(CC3)[C@H]2C)OC(CO)C(O)C1O
• InChI: InChI=1S/C86H150N14O29/c1-55-59-28-30-61-62(31-29-60(55)59)100(99-98-61)42-22-41-93-66(107)23-11-9-7-5-6-8-10-12-27-73(114)97-86(52-121-46-32-70(111)90-38-19-35-87-67(108)24-13-16-43-124-83-74(94-56(2)104)80(118)77(115)63(49-101)127-83,53-122-47-33-71(112)91-39-20-36-88-68(109)25-14-17-44-125-84-75(95-57(3)105)81(119)78(116)64(50-102)128-84)54-123-48-34-72(113)92-40-21-37-89-69(110)26-15-18-45-126-85-76(96-58(4)106)82(120)79(117)65(51-103)129-85/h55,59-60,63-65,74-85,101-103,115-120H,5-54H2,1-4H3,(H,87,108)(H,88,109)(H,89,110)(H,90,111)(H,91,112)(H,92,113)(H,93,107)(H,94,104)(H,95,105)(H,96,106)(H,97,114)/t55-,59?,60?,63?,64?,65?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?/m1/s1
• InChIKey: CMJJXOIFIUWVGK-QGWHUMCJSA-N
• XLogP: -3.22
• TPSA: 615.95 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 67
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.21
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide?

The IUPAC name of N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide (CID 176852106) is N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide.

What is the SMILES notation for N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide?

The canonical SMILES for N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide is CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(=O)NCCCn2nnc3c2CCC2C(CC3)[C@H]2C)OC(CO)C(O)C1O.

What is the InChIKey of N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide?

The InChIKey is CMJJXOIFIUWVGK-QGWHUMCJSA-N. The full InChI is InChI=1S/C86H150N14O29/c1-55-59-28-30-61-62(31-29-60(55)59)100(99-98-61)42-22-41-93-66(107)23-11-9-7-5-6-8-10-12-27-73(114)97-86(52-121-46-32-70(111)90-38-19-35-87-67(108)24-13-16-43-124-83-74(94-56(2)104)80(118)77(115)63(49-101)127-83,53-122-47-33-71(112)91-39-20-36-88-68(109)25-14-17-44-125-84-75(95-57(3)105)81(119)78(116)64(50-102)128-84)54-123-48-34-72(113)92-40-21-37-89-69(110)26-15-18-45-126-85-76(96-58(4)106)82(120)79(117)65(51-103)129-85/h55,59-60,63-65,74-85,101-103,115-120H,5-54H2,1-4H3,(H,87,108)(H,88,109)(H,89,110)(H,90,111)(H,91,112)(H,92,113)(H,93,107)(H,94,104)(H,95,105)(H,96,106)(H,97,114)/t55-,59?,60?,63?,64?,65?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?/m1/s1.

What are the key properties of N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide?

N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide has a molecular weight of 1844.21 g/mol, XLogP of -3.22, 67 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[3-[(5S)-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]propyl]dodecanediamide is sourced from PubChem (CID 176852106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).