N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide

C61H111N6O27P — CID 170210558

About N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide

N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide (PubChem CID 170210558) has the molecular formula C61H111N6O27P and a molecular weight of 1391.55 g/mol. Its IUPAC name is N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide
• PubChem CID: 170210558
• Molecular Formula: C61H111N6O27P
• Molecular Weight: 1391.55 g/mol
• Exact Mass: 1390.72
• IUPAC Name: N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC1CCC(CCC(=O)NC(COCCC(=O)NCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)(COCCC(=O)NCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)COCCC(=O)NCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)CC1
• InChI: InChI=1S/C61H111N6O27P/c1-41(2)67(42(3)4)95(90-19-5-15-62)94-44-9-6-43(7-10-44)8-11-54(77)66-61(38-84-20-12-51(74)63-16-23-81-26-29-87-55-32-45(71)58(78)48(35-68)91-55,39-85-21-13-52(75)64-17-24-82-27-30-88-56-33-46(72)59(79)49(36-69)92-56)40-86-22-14-53(76)65-18-25-83-28-31-89-57-34-47(73)60(80)50(37-70)93-57/h41-50,55-60,68-73,78-80H,5-14,16-40H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t43?,44?,45-,46-,47-,48-,49-,50-,55-,56-,57-,58-,59-,60-,95?/m1/s1
• InChIKey: ZTKMBVQDFOIOIA-MTTNIEGESA-N
• XLogP: -2.37
• TPSA: 454.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 51
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.55
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	13
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-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide?

The IUPAC name of N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide (CID 170210558) is N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide.

What is the SMILES notation for N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide?

The canonical SMILES for N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide is CC(C)N(C(C)C)P(OCCC#N)OC1CCC(CCC(=O)NC(COCCC(=O)NCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)(COCCC(=O)NCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)COCCC(=O)NCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)CC1.

What is the InChIKey of N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide?

The InChIKey is ZTKMBVQDFOIOIA-MTTNIEGESA-N. The full InChI is InChI=1S/C61H111N6O27P/c1-41(2)67(42(3)4)95(90-19-5-15-62)94-44-9-6-43(7-10-44)8-11-54(77)66-61(38-84-20-12-51(74)63-16-23-81-26-29-87-55-32-45(71)58(78)48(35-68)91-55,39-85-21-13-52(75)64-17-24-82-27-30-88-56-33-46(72)59(79)49(36-69)92-56)40-86-22-14-53(76)65-18-25-83-28-31-89-57-34-47(73)60(80)50(37-70)93-57/h41-50,55-60,68-73,78-80H,5-14,16-40H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t43?,44?,45-,46-,47-,48-,49-,50-,55-,56-,57-,58-,59-,60-,95?/m1/s1.

What are the key properties of N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide?

N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide has a molecular weight of 1391.55 g/mol, XLogP of -2.37, 51 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexyl]propanamide is sourced from PubChem (CID 170210558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).