N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide

C67H114N9O30P — CID 170210549

About N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide

N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide (PubChem CID 170210549) has the molecular formula C67H114N9O30P and a molecular weight of 1556.66 g/mol. Its IUPAC name is N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide
• PubChem CID: 170210549
• Molecular Formula: C67H114N9O30P
• Molecular Weight: 1556.66 g/mol
• Exact Mass: 1555.74
• IUPAC Name: N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide
• SMILES: CC(=O)N[C@H]1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(COCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCc2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C67H114N9O30P/c1-41(2)76(42(3)4)107(102-22-8-18-68)106-47-12-9-46(10-13-47)11-14-54(86)75-67(38-96-23-15-51(83)69-19-26-93-29-32-99-64-55(72-43(5)80)61(90)58(87)48(35-77)103-64,39-97-24-16-52(84)70-20-27-94-30-33-100-65-56(73-44(6)81)62(91)59(88)49(36-78)104-65)40-98-25-17-53(85)71-21-28-95-31-34-101-66-57(74-45(7)82)63(92)60(89)50(37-79)105-66/h9-10,12-13,41-42,48-50,55-66,77-79,87-92H,8,11,14-17,19-40H2,1-7H3,(H,69,83)(H,70,84)(H,71,85)(H,72,80)(H,73,81)(H,74,82)(H,75,86)/t48-,49-,50-,55-,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,107?/m1/s1
• InChIKey: JAAGMECHWUVHCE-XVEOQEHUSA-N
• XLogP: -5.37
• TPSA: 542.02 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 54
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.66
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

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,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide?

The IUPAC name of N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide (CID 170210549) is N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide.

What is the SMILES notation for N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide?

The canonical SMILES for N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide is CC(=O)N[C@H]1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(COCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCc2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide?

The InChIKey is JAAGMECHWUVHCE-XVEOQEHUSA-N. The full InChI is InChI=1S/C67H114N9O30P/c1-41(2)76(42(3)4)107(102-22-8-18-68)106-47-12-9-46(10-13-47)11-14-54(86)75-67(38-96-23-15-51(83)69-19-26-93-29-32-99-64-55(72-43(5)80)61(90)58(87)48(35-77)103-64,39-97-24-16-52(84)70-20-27-94-30-33-100-65-56(73-44(6)81)62(91)59(88)49(36-78)104-65)40-98-25-17-53(85)71-21-28-95-31-34-101-66-57(74-45(7)82)63(92)60(89)50(37-79)105-66/h9-10,12-13,41-42,48-50,55-66,77-79,87-92H,8,11,14-17,19-40H2,1-7H3,(H,69,83)(H,70,84)(H,71,85)(H,72,80)(H,73,81)(H,74,82)(H,75,86)/t48-,49-,50-,55-,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,107?/m1/s1.

What are the key properties of N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide?

N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide has a molecular weight of 1556.66 g/mol, XLogP of -5.37, 54 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-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]oxyphenyl]propanamide is sourced from PubChem (CID 170210549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).