N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide

C32H40N2O4 — CID 71770903

IUPACN-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide
SMILESCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O4/c1-2-27-30(37)31(38)28(23-35)34(27)21-13-12-20-33-29(36)22-32(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19,27-28,30-31,35,37-38H,2,12-13,20-23H2,1H3,(H,33,36)/t27-,28-,30-,31-/m1/s1
InChIKeySCBMIPRLUMUAGV-ZSLXANFHSA-N
MW516.68 g/mol
LogP3.48
Rot. Bonds12

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

N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide (PubChem CID 71770903) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide.

Molecular Properties

Compound NameN-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide
PubChem CID71770903
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC NameN-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide
SMILESCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O4/c1-2-27-30(37)31(38)28(23-35)34(27)21-13-12-20-33-29(36)22-32(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19,27-28,30-31,35,37-38H,2,12-13,20-23H2,1H3,(H,33,36)/t27-,28-,30-,31-/m1/s1
InChIKeySCBMIPRLUMUAGV-ZSLXANFHSA-N
XLogP3.48
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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]-3,3,3-triphenylpropanamide?
The IUPAC name of N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide (CID 71770903) is N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide.
What is the SMILES notation for N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide?
The canonical SMILES for N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide is CC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide?
The InChIKey is SCBMIPRLUMUAGV-ZSLXANFHSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-2-27-30(37)31(38)28(23-35)34(27)21-13-12-20-33-29(36)22-32(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19,27-28,30-31,35,37-38H,2,12-13,20-23H2,1H3,(H,33,36)/t27-,28-,30-,31-/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]-3,3,3-triphenylpropanamide?
N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide has a molecular weight of 516.68 g/mol, XLogP of 3.48, 12 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]-3,3,3-triphenylpropanamide is sourced from PubChem (CID 71770903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).