N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide

About N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide

N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide (PubChem CID 155214568) has the molecular formula C25H44N4O10 and a molecular weight of 560.65 g/mol. Its IUPAC name is N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide.

Molecular Properties

Compound Name	N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide
PubChem CID	155214568
Molecular Formula	C25H44N4O10
Molecular Weight	560.65 g/mol
Exact Mass	560.31
IUPAC Name	N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide
SMILES	COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)CCCC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O
InChI	InChI=1S/C25H44N4O10/c1-15(31)27-22-24(37)23(36)18(13-30)39-25(22)28-20(34)8-6-7-19(33)26-10-5-3-4-9-21(35)29-12-17(32)11-16(29)14-38-2/h16-18,22-25,30,32,36-37H,3-14H2,1-2H3,(H,26,33)(H,27,31)(H,28,34)/t16-,17+,18?,22?,23?,24?,25?/m0/s1
InChIKey	WVDLMUYWQQJAPU-UHYLQSOISA-N
XLogP	-2.50
TPSA	206.99 Å²
H-Bond Donors	7
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide?

The IUPAC name of N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide (CID 155214568) is N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide.

What is the SMILES notation for N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide?

The canonical SMILES for N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide is COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)CCCC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide?

The InChIKey is WVDLMUYWQQJAPU-UHYLQSOISA-N. The full InChI is InChI=1S/C25H44N4O10/c1-15(31)27-22-24(37)23(36)18(13-30)39-25(22)28-20(34)8-6-7-19(33)26-10-5-3-4-9-21(35)29-12-17(32)11-16(29)14-38-2/h16-18,22-25,30,32,36-37H,3-14H2,1-2H3,(H,26,33)(H,27,31)(H,28,34)/t16-,17+,18?,22?,23?,24?,25?/m0/s1.

What are the key properties of N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide?

N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide has a molecular weight of 560.65 g/mol, XLogP of -2.50, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide is sourced from PubChem (CID 155214568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).