N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide

C26H34N2O4 — CID 71770783

IUPACN-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide
SMILESCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H34N2O4/c1-2-22-25(31)26(32)23(16-29)28(22)14-8-7-13-27-24(30)15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-6,9-12,21-23,25-26,29,31-32H,2,7-8,13-16H2,1H3,(H,27,30)/t22-,23-,25-,26-/m1/s1
InChIKeyHZNBKTRHJINUQX-OQUNMALSSA-N
MW438.57 g/mol
LogP2.26
Rot. Bonds9

About N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide

N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide (PubChem CID 71770783) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide
PubChem CID71770783
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC NameN-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide
SMILESCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H34N2O4/c1-2-22-25(31)26(32)23(16-29)28(22)14-8-7-13-27-24(30)15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-6,9-12,21-23,25-26,29,31-32H,2,7-8,13-16H2,1H3,(H,27,30)/t22-,23-,25-,26-/m1/s1
InChIKeyHZNBKTRHJINUQX-OQUNMALSSA-N
XLogP2.26
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide?
The IUPAC name of N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide (CID 71770783) is N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide.
What is the SMILES notation for N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide?
The canonical SMILES for N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide is CC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC1c2ccccc2-c2ccccc21.
What is the InChIKey of N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide?
The InChIKey is HZNBKTRHJINUQX-OQUNMALSSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-2-22-25(31)26(32)23(16-29)28(22)14-8-7-13-27-24(30)15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-6,9-12,21-23,25-26,29,31-32H,2,7-8,13-16H2,1H3,(H,27,30)/t22-,23-,25-,26-/m1/s1.
What are the key properties of N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide?
N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide has a molecular weight of 438.57 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide is sourced from PubChem (CID 71770783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).