(4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

C32H61N3O9 — CID 139683627

IUPAC(4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)NCCCN2CCOCC2)C[C@@H]1O
InChIInChI=1S/C32H61N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27(39)34-28-25(37)23-32(42,44-30(28)29(40)26(38)24-36)31(41)33-17-15-18-35-19-21-43-22-20-35/h25-26,28-30,36-38,40,42H,2-24H2,1H3,(H,33,41)(H,34,39)/t25-,26+,28+,29+,30+,32?/m0/s1
InChIKeyBKKMHMZDMHGECX-IPSRJODDSA-N
MW631.85 g/mol
LogP1.34
Rot. Bonds23

About (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

(4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (PubChem CID 139683627) has the molecular formula C32H61N3O9 and a molecular weight of 631.85 g/mol. Its IUPAC name is (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
PubChem CID139683627
Molecular FormulaC32H61N3O9
Molecular Weight631.85 g/mol
Exact Mass631.44
IUPAC Name(4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)NCCCN2CCOCC2)C[C@@H]1O
InChIInChI=1S/C32H61N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27(39)34-28-25(37)23-32(42,44-30(28)29(40)26(38)24-36)31(41)33-17-15-18-35-19-21-43-22-20-35/h25-26,28-30,36-38,40,42H,2-24H2,1H3,(H,33,41)(H,34,39)/t25-,26+,28+,29+,30+,32?/m0/s1
InChIKeyBKKMHMZDMHGECX-IPSRJODDSA-N
XLogP1.34
TPSA181.05 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.85
LogP ≤ 51.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide with MolForge

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Related Compounds

(4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 139683635
(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140519837
(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121291148
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510
2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 59859479
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
N'-(3-morpholin-4-ylpropyl)-N-octadecyloxamide
CID 18968645
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
(3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 158667811
N-(3-morpholin-4-ylpropyl)butanamide
CID 4162480
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The IUPAC name of (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (CID 139683627) is (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.
What is the SMILES notation for (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The canonical SMILES for (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)NCCCN2CCOCC2)C[C@@H]1O.
What is the InChIKey of (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The InChIKey is BKKMHMZDMHGECX-IPSRJODDSA-N. The full InChI is InChI=1S/C32H61N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27(39)34-28-25(37)23-32(42,44-30(28)29(40)26(38)24-36)31(41)33-17-15-18-35-19-21-43-22-20-35/h25-26,28-30,36-38,40,42H,2-24H2,1H3,(H,33,41)(H,34,39)/t25-,26+,28+,29+,30+,32?/m0/s1.
What are the key properties of (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
(4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide has a molecular weight of 631.85 g/mol, XLogP of 1.34, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is sourced from PubChem (CID 139683627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).