N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide

C58H98N8O26 — CID 134314562

About N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide

N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 134314562) has the molecular formula C58H98N8O26 and a molecular weight of 1323.45 g/mol. Its IUPAC name is N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide
• PubChem CID: 134314562
• Molecular Formula: C58H98N8O26
• Molecular Weight: 1323.45 g/mol
• Exact Mass: 1322.66
• IUPAC Name: N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide
• SMILES: COC1CCC(C(=O)NCc2ccc(CC(C(=O)NCCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)N(CC(=O)NCCOCCOC(NC(C)=O)C(O)C(O)C(CO)OC)CC(=O)NCCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)cc2)CC1
• InChI: InChI=1S/C58H98N8O26/c1-33(70)63-46-51(78)49(76)42(31-68)91-57(46)89-24-21-86-18-15-60-45(74)29-66(28-44(73)59-14-17-85-20-23-88-56(65-35(3)72)53(80)48(75)41(30-67)84-5)40(26-36-6-8-37(9-7-36)27-62-54(81)38-10-12-39(83-4)13-11-38)55(82)61-16-19-87-22-25-90-58-47(64-34(2)71)52(79)50(77)43(32-69)92-58/h6-9,38-43,46-53,56-58,67-69,75-80H,10-32H2,1-5H3,(H,59,73)(H,60,74)(H,61,82)(H,62,81)(H,63,70)(H,64,71)(H,65,72)
• InChIKey: LJSNOJFANZWPLD-UHFFFAOYSA-N
• XLogP: -7.75
• TPSA: 481.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 43
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.45
LogP ≤ 5	-7.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide?

The IUPAC name of N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide (CID 134314562) is N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide?

The canonical SMILES for N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)NCc2ccc(CC(C(=O)NCCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)N(CC(=O)NCCOCCOC(NC(C)=O)C(O)C(O)C(CO)OC)CC(=O)NCCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)cc2)CC1.

What is the InChIKey of N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide?

The InChIKey is LJSNOJFANZWPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H98N8O26/c1-33(70)63-46-51(78)49(76)42(31-68)91-57(46)89-24-21-86-18-15-60-45(74)29-66(28-44(73)59-14-17-85-20-23-88-56(65-35(3)72)53(80)48(75)41(30-67)84-5)40(26-36-6-8-37(9-7-36)27-62-54(81)38-10-12-39(83-4)13-11-38)55(82)61-16-19-87-22-25-90-58-47(64-34(2)71)52(79)50(77)43(32-69)92-58/h6-9,38-43,46-53,56-58,67-69,75-80H,10-32H2,1-5H3,(H,59,73)(H,60,74)(H,61,82)(H,62,81)(H,63,70)(H,64,71)(H,65,72).

What are the key properties of N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide?

N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 1323.45 g/mol, XLogP of -7.75, 43 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 134314562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).