2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide

C42H75N3O6 — CID 18634038

IUPAC2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
SMILESCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(NC(=O)c2ccccc2C[C@@H](C)N)C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C42H75N3O6/c1-4-6-8-10-12-14-15-16-18-20-22-26-30-45(39(48)29-23-21-19-17-13-11-9-7-5-2)42(32-37(47)40(49)38(33-46)51-42)44-41(50)36-28-25-24-27-35(36)31-34(3)43/h24-25,27-28,34,37-38,40,46-47,49H,4-23,26,29-33,43H2,1-3H3,(H,44,50)/t34-,37-,38-,40+,42+/m1/s1
InChIKeyDWEAHDYMGJLYKM-NWYIPRAISA-N
MW718.08 g/mol
LogP7.91
Rot. Bonds29

About 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide

2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide (PubChem CID 18634038) has the molecular formula C42H75N3O6 and a molecular weight of 718.08 g/mol. Its IUPAC name is 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide.

Molecular Properties

Compound Name2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
PubChem CID18634038
Molecular FormulaC42H75N3O6
Molecular Weight718.08 g/mol
Exact Mass717.57
IUPAC Name2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
SMILESCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(NC(=O)c2ccccc2C[C@@H](C)N)C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C42H75N3O6/c1-4-6-8-10-12-14-15-16-18-20-22-26-30-45(39(48)29-23-21-19-17-13-11-9-7-5-2)42(32-37(47)40(49)38(33-46)51-42)44-41(50)36-28-25-24-27-35(36)31-34(3)43/h24-25,27-28,34,37-38,40,46-47,49H,4-23,26,29-33,43H2,1-3H3,(H,44,50)/t34-,37-,38-,40+,42+/m1/s1
InChIKeyDWEAHDYMGJLYKM-NWYIPRAISA-N
XLogP7.91
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.08
LogP ≤ 57.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The IUPAC name of 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide (CID 18634038) is 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide.
What is the SMILES notation for 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The canonical SMILES for 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide is CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(NC(=O)c2ccccc2C[C@@H](C)N)C[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The InChIKey is DWEAHDYMGJLYKM-NWYIPRAISA-N. The full InChI is InChI=1S/C42H75N3O6/c1-4-6-8-10-12-14-15-16-18-20-22-26-30-45(39(48)29-23-21-19-17-13-11-9-7-5-2)42(32-37(47)40(49)38(33-46)51-42)44-41(50)36-28-25-24-27-35(36)31-34(3)43/h24-25,27-28,34,37-38,40,46-47,49H,4-23,26,29-33,43H2,1-3H3,(H,44,50)/t34-,37-,38-,40+,42+/m1/s1.
What are the key properties of 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide has a molecular weight of 718.08 g/mol, XLogP of 7.91, 29 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-aminopropyl]-N-[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide is sourced from PubChem (CID 18634038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).