4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide

C47H64N4O11 — CID 134346361

IUPAC4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide
SMILESNCCCCc1ccc(CCC(NCCCN(CC(O)C(O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)CC(O)C(O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C(N)=O)c2ccccc12
InChIInChI=1S/C47H64N4O11/c48-23-10-9-12-30-19-20-31(35-18-8-7-17-34(30)35)21-22-36(45(49)58)50-24-11-25-51(26-37(52)41(56)43-39(54)28-59-46(61-43)32-13-3-1-4-14-32)27-38(53)42(57)44-40(55)29-60-47(62-44)33-15-5-2-6-16-33/h1-8,13-20,36-44,46-47,50,52-57H,9-12,21-29,48H2,(H2,49,58)/t36?,37?,38?,39-,40-,41?,42?,43-,44-,46?,47?/m1/s1
InChIKeyKGUOPXWSLHVHLR-JQTRZFOVSA-N
MW861.05 g/mol
LogP1.58
Rot. Bonds23

About 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide

4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide (PubChem CID 134346361) has the molecular formula C47H64N4O11 and a molecular weight of 861.05 g/mol. Its IUPAC name is 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide.

Molecular Properties

Compound Name4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide
PubChem CID134346361
Molecular FormulaC47H64N4O11
Molecular Weight861.05 g/mol
Exact Mass860.46
IUPAC Name4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide
SMILESNCCCCc1ccc(CCC(NCCCN(CC(O)C(O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)CC(O)C(O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C(N)=O)c2ccccc12
InChIInChI=1S/C47H64N4O11/c48-23-10-9-12-30-19-20-31(35-18-8-7-17-34(30)35)21-22-36(45(49)58)50-24-11-25-51(26-37(52)41(56)43-39(54)28-59-46(61-43)32-13-3-1-4-14-32)27-38(53)42(57)44-40(55)29-60-47(62-44)33-15-5-2-6-16-33/h1-8,13-20,36-44,46-47,50,52-57H,9-12,21-29,48H2,(H2,49,58)/t36?,37?,38?,39-,40-,41?,42?,43-,44-,46?,47?/m1/s1
InChIKeyKGUOPXWSLHVHLR-JQTRZFOVSA-N
XLogP1.58
TPSA242.68 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.05
LogP ≤ 51.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide?
The IUPAC name of 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide (CID 134346361) is 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide.
What is the SMILES notation for 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide?
The canonical SMILES for 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide is NCCCCc1ccc(CCC(NCCCN(CC(O)C(O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)CC(O)C(O)[C@@H]2OC(c3ccccc3)OC[C@H]2O)C(N)=O)c2ccccc12.
What is the InChIKey of 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide?
The InChIKey is KGUOPXWSLHVHLR-JQTRZFOVSA-N. The full InChI is InChI=1S/C47H64N4O11/c48-23-10-9-12-30-19-20-31(35-18-8-7-17-34(30)35)21-22-36(45(49)58)50-24-11-25-51(26-37(52)41(56)43-39(54)28-59-46(61-43)32-13-3-1-4-14-32)27-38(53)42(57)44-40(55)29-60-47(62-44)33-15-5-2-6-16-33/h1-8,13-20,36-44,46-47,50,52-57H,9-12,21-29,48H2,(H2,49,58)/t36?,37?,38?,39-,40-,41?,42?,43-,44-,46?,47?/m1/s1.
What are the key properties of 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide?
4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide has a molecular weight of 861.05 g/mol, XLogP of 1.58, 23 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminobutyl)naphthalen-1-yl]-2-[3-[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propylamino]butanamide is sourced from PubChem (CID 134346361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).