4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid

C33H40ClN3O4 — CID 70100690

IUPAC4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40ClN3O4/c34-29-16-14-28(15-17-29)33(41)19-23-37(24-20-33)22-8-18-32(26-9-3-1-4-10-26,27-11-5-2-6-12-27)25-36-31(40)35-21-7-13-30(38)39/h1-6,9-12,14-17,41H,7-8,13,18-25H2,(H,38,39)(H2,35,36,40)
InChIKeySNWKGWOCCPATRZ-UHFFFAOYSA-N
MW578.15 g/mol
LogP5.55
Rot. Bonds13

About 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid

4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid (PubChem CID 70100690) has the molecular formula C33H40ClN3O4 and a molecular weight of 578.15 g/mol. Its IUPAC name is 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid
PubChem CID70100690
Molecular FormulaC33H40ClN3O4
Molecular Weight578.15 g/mol
Exact Mass577.27
IUPAC Name4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40ClN3O4/c34-29-16-14-28(15-17-29)33(41)19-23-37(24-20-33)22-8-18-32(26-9-3-1-4-10-26,27-11-5-2-6-12-27)25-36-31(40)35-21-7-13-30(38)39/h1-6,9-12,14-17,41H,7-8,13,18-25H2,(H,38,39)(H2,35,36,40)
InChIKeySNWKGWOCCPATRZ-UHFFFAOYSA-N
XLogP5.55
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid (CID 70100690) is 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid?
The InChIKey is SNWKGWOCCPATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4/c34-29-16-14-28(15-17-29)33(41)19-23-37(24-20-33)22-8-18-32(26-9-3-1-4-10-26,27-11-5-2-6-12-27)25-36-31(40)35-21-7-13-30(38)39/h1-6,9-12,14-17,41H,7-8,13,18-25H2,(H,38,39)(H2,35,36,40).
What are the key properties of 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid?
4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid has a molecular weight of 578.15 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 70100690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).