N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide

C38H43N5O5 — CID 44269217

IUPACN-[(2R)-1-[[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCC(=O)C1(CCN(CC1)C(=O)[C@@H](CC2=CC=C(C=C2)OC)NC(=O)[C@@H](CC3=CN=CN3)NC(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChIInChI=1S/C38H43N5O5/c1-3-10-34(44)38(29-13-8-5-9-14-29)19-21-43(22-20-38)37(47)33(23-27-15-17-31(48-2)18-16-27)42-36(46)32(24-30-25-39-26-40-30)41-35(45)28-11-6-4-7-12-28/h4-9,11-18,25-26,32-33H,3,10,19-24H2,1-2H3,(H,39,40)(H,41,45)(H,42,46)/t32-,33-/m1/s1
InChIKeyLNJORQHQDHIPBT-CZNDPXEESA-N
MW649.80 g/mol
LogP4.70
Rot. Bonds14

About N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide

N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide (PubChem CID 44269217) has the molecular formula C38H43N5O5 and a molecular weight of 649.80 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide
PubChem CID44269217
Molecular FormulaC38H43N5O5
Molecular Weight649.80 g/mol
Exact Mass649.33
IUPAC NameN-[(2R)-1-[[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCC(=O)C1(CCN(CC1)C(=O)[C@@H](CC2=CC=C(C=C2)OC)NC(=O)[C@@H](CC3=CN=CN3)NC(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChIInChI=1S/C38H43N5O5/c1-3-10-34(44)38(29-13-8-5-9-14-29)19-21-43(22-20-38)37(47)33(23-27-15-17-31(48-2)18-16-27)42-36(46)32(24-30-25-39-26-40-30)41-35(45)28-11-6-4-7-12-28/h4-9,11-18,25-26,32-33H,3,10,19-24H2,1-2H3,(H,39,40)(H,41,45)(H,42,46)/t32-,33-/m1/s1
InChIKeyLNJORQHQDHIPBT-CZNDPXEESA-N
XLogP4.70
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity1060

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.80
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide?
The IUPAC name of N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide (CID 44269217) is N-[(2R)-1-[[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide?
The canonical SMILES for N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide is CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](CC2=CC=C(C=C2)OC)NC(=O)[C@@H](CC3=CN=CN3)NC(=O)C4=CC=CC=C4)C5=CC=CC=C5.
What is the InChIKey of N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide?
The InChIKey is LNJORQHQDHIPBT-CZNDPXEESA-N. The full InChI is InChI=1S/C38H43N5O5/c1-3-10-34(44)38(29-13-8-5-9-14-29)19-21-43(22-20-38)37(47)33(23-27-15-17-31(48-2)18-16-27)42-36(46)32(24-30-25-39-26-40-30)41-35(45)28-11-6-4-7-12-28/h4-9,11-18,25-26,32-33H,3,10,19-24H2,1-2H3,(H,39,40)(H,41,45)(H,42,46)/t32-,33-/m1/s1.
What are the key properties of N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide?
N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide has a molecular weight of 649.80 g/mol, XLogP of 4.70, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-Butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-benzamide is sourced from PubChem (CID 44269217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).