6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide

About 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide

6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide (PubChem CID 146522999) has the molecular formula C31H55N3O10 and a molecular weight of 629.79 g/mol. Its IUPAC name is 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide.

Molecular Properties

Compound Name	6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide
PubChem CID	146522999
Molecular Formula	C31H55N3O10
Molecular Weight	629.79 g/mol
Exact Mass	629.39
IUPAC Name	6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide
SMILES	CC(=O)NC1C(OCCCCCC(=O)NCCCCCC(=O)N2C[C@H](OC3CCC(C)C3)C[C@H]2CO)OC(CO)C(O)C1O
InChI	InChI=1S/C31H55N3O10/c1-20-11-12-23(15-20)43-24-16-22(18-35)34(17-24)27(39)10-6-3-7-13-32-26(38)9-5-4-8-14-42-31-28(33-21(2)37)30(41)29(40)25(19-36)44-31/h20,22-25,28-31,35-36,40-41H,3-19H2,1-2H3,(H,32,38)(H,33,37)/t20?,22-,23?,24+,25?,28?,29?,30?,31?/m0/s1
InChIKey	IWRQRBXOJOLWER-SVJCNTIBSA-N
XLogP	0.35
TPSA	187.12 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	18
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
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 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide?

The IUPAC name of 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide (CID 146522999) is 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide.

What is the SMILES notation for 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide?

The canonical SMILES for 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide is CC(=O)NC1C(OCCCCCC(=O)NCCCCCC(=O)N2C[C@H](OC3CCC(C)C3)C[C@H]2CO)OC(CO)C(O)C1O.

What is the InChIKey of 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide?

The InChIKey is IWRQRBXOJOLWER-SVJCNTIBSA-N. The full InChI is InChI=1S/C31H55N3O10/c1-20-11-12-23(15-20)43-24-16-22(18-35)34(17-24)27(39)10-6-3-7-13-32-26(38)9-5-4-8-14-42-31-28(33-21(2)37)30(41)29(40)25(19-36)44-31/h20,22-25,28-31,35-36,40-41H,3-19H2,1-2H3,(H,32,38)(H,33,37)/t20?,22-,23?,24+,25?,28?,29?,30?,31?/m0/s1.

What are the key properties of 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide?

6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide has a molecular weight of 629.79 g/mol, XLogP of 0.35, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide is sourced from PubChem (CID 146522999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).