1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C37H45FN4O5 — CID 86702811

IUPAC1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCOCCN
InChIInChI=1S/C37H45FN4O5/c1-25(2)35-34(37(46)41-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)42(35)20-17-30(43)23-31(44)24-32(45)40-19-22-47-21-18-39/h3-16,25,30-31,43-44H,17-24,39H2,1-2H3,(H,40,45)(H,41,46)/t30-,31-/m1/s1
InChIKeyMZNRTGIKYKANRE-FIRIVFDPSA-N
MW644.79 g/mol
LogP5.32
Rot. Bonds17

About 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 86702811) has the molecular formula C37H45FN4O5 and a molecular weight of 644.79 g/mol. Its IUPAC name is 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID86702811
Molecular FormulaC37H45FN4O5
Molecular Weight644.79 g/mol
Exact Mass644.34
IUPAC Name1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCOCCN
InChIInChI=1S/C37H45FN4O5/c1-25(2)35-34(37(46)41-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)42(35)20-17-30(43)23-31(44)24-32(45)40-19-22-47-21-18-39/h3-16,25,30-31,43-44H,17-24,39H2,1-2H3,(H,40,45)(H,41,46)/t30-,31-/m1/s1
InChIKeyMZNRTGIKYKANRE-FIRIVFDPSA-N
XLogP5.32
TPSA138.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 86702811) is 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCOCCN.
What is the InChIKey of 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is MZNRTGIKYKANRE-FIRIVFDPSA-N. The full InChI is InChI=1S/C37H45FN4O5/c1-25(2)35-34(37(46)41-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)42(35)20-17-30(43)23-31(44)24-32(45)40-19-22-47-21-18-39/h3-16,25,30-31,43-44H,17-24,39H2,1-2H3,(H,40,45)(H,41,46)/t30-,31-/m1/s1.
What are the key properties of 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 644.79 g/mol, XLogP of 5.32, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-7-[2-(2-aminoethoxy)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 86702811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).