N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide

C56H99N8O29PS — CID 177070307

About N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide

N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 177070307) has the molecular formula C56H99N8O29PS and a molecular weight of 1411.48 g/mol. Its IUPAC name is N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 177070307
• Molecular Formula: C56H99N8O29PS
• Molecular Weight: 1411.48 g/mol
• Exact Mass: 1410.60
• IUPAC Name: N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CC(=O)N[C@H]1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)C2CCC(OP(O)(=S)OC(C)C)CC2)C(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)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/C56H99N8O29PS/c1-29(2)92-94(82,95)93-34-8-6-33(7-9-34)51(79)64-36(53(81)59-16-19-85-22-25-88-56-44(62-32(5)70)50(78)47(75)39(28-67)91-56)11-13-41(72)63-35(52(80)58-15-18-84-21-24-87-55-43(61-31(4)69)49(77)46(74)38(27-66)90-55)10-12-40(71)57-14-17-83-20-23-86-54-42(60-30(3)68)48(76)45(73)37(26-65)89-54/h29,33-39,42-50,54-56,65-67,73-78H,6-28H2,1-5H3,(H,57,71)(H,58,80)(H,59,81)(H,60,68)(H,61,69)(H,62,70)(H,63,72)(H,64,79)(H,82,95)/t33?,34?,35?,36?,37-,38-,39-,42-,43-,44-,45+,46+,47+,48-,49-,50-,54?,55?,56?,94?/m1/s1
• InChIKey: JZQJRRVIRFIXRS-ZRBWJZKWSA-N
• XLogP: -7.99
• TPSA: 536.63 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 42
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.48
LogP ≤ 5	-7.99
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide (CID 177070307) is N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide is CC(=O)N[C@H]1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)C2CCC(OP(O)(=S)OC(C)C)CC2)C(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)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,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is JZQJRRVIRFIXRS-ZRBWJZKWSA-N. The full InChI is InChI=1S/C56H99N8O29PS/c1-29(2)92-94(82,95)93-34-8-6-33(7-9-34)51(79)64-36(53(81)59-16-19-85-22-25-88-56-44(62-32(5)70)50(78)47(75)39(28-67)91-56)11-13-41(72)63-35(52(80)58-15-18-84-21-24-87-55-43(61-31(4)69)49(77)46(74)38(27-66)90-55)10-12-40(71)57-14-17-83-20-23-86-54-42(60-30(3)68)48(76)45(73)37(26-65)89-54/h29,33-39,42-50,54-56,65-67,73-78H,6-28H2,1-5H3,(H,57,71)(H,58,80)(H,59,81)(H,60,68)(H,61,69)(H,62,70)(H,63,72)(H,64,79)(H,82,95)/t33?,34?,35?,36?,37-,38-,39-,42-,43-,44-,45+,46+,47+,48-,49-,50-,54?,55?,56?,94?/m1/s1.

What are the key properties of N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1411.48 g/mol, XLogP of -7.99, 42 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[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-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 177070307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).