N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide

C76H137N11O29 — CID 162712403

About N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide

N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide (PubChem CID 162712403) has the molecular formula C76H137N11O29 and a molecular weight of 1668.98 g/mol. Its IUPAC name is N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide
• PubChem CID: 162712403
• Molecular Formula: C76H137N11O29
• Molecular Weight: 1668.98 g/mol
• Exact Mass: 1667.96
• IUPAC Name: N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCOC(C)COC2OC(CO)C(O)C(O)C2NC(C)=O)C(CCCCNC(=O)C2CCC(OC(C)(C)C)CC2)C(=O)NCCCCCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C76H137N11O29/c1-47(46-112-75-64(86-50(4)93)70(104)67(101)56(45-90)115-75)109-36-33-81-59(96)22-12-9-16-28-78-61(98)42-87(41-60(97)77-27-15-8-11-20-57(94)79-31-34-107-37-39-110-73-62(84-48(2)91)68(102)65(99)54(43-88)113-73)53(19-14-18-30-82-71(105)51-23-25-52(26-24-51)116-76(5,6)7)72(106)83-29-17-10-13-21-58(95)80-32-35-108-38-40-111-74-63(85-49(3)92)69(103)66(100)55(44-89)114-74/h47,51-56,62-70,73-75,88-90,99-104H,8-46H2,1-7H3,(H,77,97)(H,78,98)(H,79,94)(H,80,95)(H,81,96)(H,82,105)(H,83,106)(H,84,91)(H,85,92)(H,86,93)
• InChIKey: WQAINAJOQWMXPI-UHFFFAOYSA-N
• XLogP: -4.99
• TPSA: 568.61 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 58
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.98
LogP ≤ 5	-4.99
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide?

The IUPAC name of N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide (CID 162712403) is N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide?

The canonical SMILES for N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide is CC(=O)NC1C(OCCOCCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCOC(C)COC2OC(CO)C(O)C(O)C2NC(C)=O)C(CCCCNC(=O)C2CCC(OC(C)(C)C)CC2)C(=O)NCCCCCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide?

The InChIKey is WQAINAJOQWMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H137N11O29/c1-47(46-112-75-64(86-50(4)93)70(104)67(101)56(45-90)115-75)109-36-33-81-59(96)22-12-9-16-28-78-61(98)42-87(41-60(97)77-27-15-8-11-20-57(94)79-31-34-107-37-39-110-73-62(84-48(2)91)68(102)65(99)54(43-88)113-73)53(19-14-18-30-82-71(105)51-23-25-52(26-24-51)116-76(5,6)7)72(106)83-29-17-10-13-21-58(95)80-32-35-108-38-40-111-74-63(85-49(3)92)69(103)66(100)55(44-89)114-74/h47,51-56,62-70,73-75,88-90,99-104H,8-46H2,1-7H3,(H,77,97)(H,78,98)(H,79,94)(H,80,95)(H,81,96)(H,82,105)(H,83,106)(H,84,91)(H,85,92)(H,86,93).

What are the key properties of N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide?

N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide has a molecular weight of 1668.98 g/mol, XLogP of -4.99, 58 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 162712403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).