N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide

C45H79N7O20 — CID 139428132

About N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide

N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 139428132) has the molecular formula C45H79N7O20 and a molecular weight of 1038.16 g/mol. Its IUPAC name is N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 139428132
• Molecular Formula: C45H79N7O20
• Molecular Weight: 1038.16 g/mol
• Exact Mass: 1037.54
• IUPAC Name: N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CC(=O)N[C@H]1C(OCCOCCNC(=O)C(CCC(N)=O)NC(=O)CCC(NC(=O)C2CCC(OC(C)(C)C)CC2)C(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C45H79N7O20/c1-24(55)49-34-38(61)36(59)30(22-53)70-43(34)68-20-18-66-16-14-47-41(64)28(10-12-32(46)57)51-33(58)13-11-29(52-40(63)26-6-8-27(9-7-26)72-45(3,4)5)42(65)48-15-17-67-19-21-69-44-35(50-25(2)56)39(62)37(60)31(23-54)71-44/h26-31,34-39,43-44,53-54,59-62H,6-23H2,1-5H3,(H2,46,57)(H,47,64)(H,48,65)(H,49,55)(H,50,56)(H,51,58)(H,52,63)/t26?,27?,28?,29?,30-,31-,34-,35-,36+,37+,38-,39-,43?,44?/m1/s1
• InChIKey: GTFSUWPAZSQGER-KYELCNGCSA-N
• XLogP: -5.44
• TPSA: 403.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.16
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide (CID 139428132) is N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide is CC(=O)N[C@H]1C(OCCOCCNC(=O)C(CCC(N)=O)NC(=O)CCC(NC(=O)C2CCC(OC(C)(C)C)CC2)C(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is GTFSUWPAZSQGER-KYELCNGCSA-N. The full InChI is InChI=1S/C45H79N7O20/c1-24(55)49-34-38(61)36(59)30(22-53)70-43(34)68-20-18-66-16-14-47-41(64)28(10-12-32(46)57)51-33(58)13-11-29(52-40(63)26-6-8-27(9-7-26)72-45(3,4)5)42(65)48-15-17-67-19-21-69-44-35(50-25(2)56)39(62)37(60)31(23-54)71-44/h26-31,34-39,43-44,53-54,59-62H,6-23H2,1-5H3,(H2,46,57)(H,47,64)(H,48,65)(H,49,55)(H,50,56)(H,51,58)(H,52,63)/t26?,27?,28?,29?,30-,31-,34-,35-,36+,37+,38-,39-,43?,44?/m1/s1.

What are the key properties of N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1038.16 g/mol, XLogP of -5.44, 30 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 139428132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).