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

C31H38N2O5 — CID 71770782

IUPACN-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C31H38N2O5/c34-21-26-29(37)30(38)27(22-35)33(26)19-11-10-18-32-28(36)20-31(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,26-27,29-30,34-35,37-38H,10-11,18-22H2,(H,32,36)/t26-,27-,29-,30-/m1/s1
InChIKeyBGVTUNXMBJSZRS-XQQPTAJKSA-N
MW518.65 g/mol
LogP2.07
Rot. Bonds12

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

N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide (PubChem CID 71770782) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide.

Molecular Properties

Compound NameN-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide
PubChem CID71770782
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC NameN-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C31H38N2O5/c34-21-26-29(37)30(38)27(22-35)33(26)19-11-10-18-32-28(36)20-31(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,26-27,29-30,34-35,37-38H,10-11,18-22H2,(H,32,36)/t26-,27-,29-,30-/m1/s1
InChIKeyBGVTUNXMBJSZRS-XQQPTAJKSA-N
XLogP2.07
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide?
The IUPAC name of N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide (CID 71770782) is N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide.
What is the SMILES notation for N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide?
The canonical SMILES for N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide is O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide?
The InChIKey is BGVTUNXMBJSZRS-XQQPTAJKSA-N. The full InChI is InChI=1S/C31H38N2O5/c34-21-26-29(37)30(38)27(22-35)33(26)19-11-10-18-32-28(36)20-31(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,26-27,29-30,34-35,37-38H,10-11,18-22H2,(H,32,36)/t26-,27-,29-,30-/m1/s1.
What are the key properties of N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide?
N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide has a molecular weight of 518.65 g/mol, XLogP of 2.07, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-3,3,3-triphenylpropanamide is sourced from PubChem (CID 71770782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).