1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one

C44H61N3O12 — CID 163504992

About 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one

1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one (PubChem CID 163504992) has the molecular formula C44H61N3O12 and a molecular weight of 823.98 g/mol. Its IUPAC name is 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one
• PubChem CID: 163504992
• Molecular Formula: C44H61N3O12
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.43
• IUPAC Name: 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one
• SMILES: C=C(CN)N(CC)c1ccc(OCCCN(C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)cc1C(=O)CCC
• InChI: InChI=1S/C44H61N3O12/c1-4-13-34(48)32-22-31(18-19-33(32)47(5-2)28(3)23-45)55-21-12-20-46(24-35(49)39(53)41-37(51)26-56-43(58-41)29-14-8-6-9-15-29)25-36(50)40(54)42-38(52)27-57-44(59-42)30-16-10-7-11-17-30/h6-11,14-19,22,35-44,49-54H,3-5,12-13,20-21,23-27,45H2,1-2H3/t35-,36-,37+,38+,39+,40+,41+,42+,43?,44?/m0/s1
• InChIKey: CXVJPMIBHJWFPN-JZXLJBGVSA-N
• XLogP: 2.43
• TPSA: 217.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one?

The IUPAC name of 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one (CID 163504992) is 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one.

What is the SMILES notation for 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one?

The canonical SMILES for 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one is C=C(CN)N(CC)c1ccc(OCCCN(C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C[C@H](O)[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)cc1C(=O)CCC.

What is the InChIKey of 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one?

The InChIKey is CXVJPMIBHJWFPN-JZXLJBGVSA-N. The full InChI is InChI=1S/C44H61N3O12/c1-4-13-34(48)32-22-31(18-19-33(32)47(5-2)28(3)23-45)55-21-12-20-46(24-35(49)39(53)41-37(51)26-56-43(58-41)29-14-8-6-9-15-29)25-36(50)40(54)42-38(52)27-57-44(59-42)30-16-10-7-11-17-30/h6-11,14-19,22,35-44,49-54H,3-5,12-13,20-21,23-27,45H2,1-2H3/t35-,36-,37+,38+,39+,40+,41+,42+,43?,44?/m0/s1.

What are the key properties of 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one?

1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one has a molecular weight of 823.98 g/mol, XLogP of 2.43, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one is sourced from PubChem (CID 163504992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).