N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide

C37H40N4O5 — CID 18643642

IUPACN-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H40N4O5/c38-35(42)19-18-33(37(44)41-22-20-40(21-23-41)25-28-10-4-1-5-11-28)39-36(43)32-17-16-31(45-26-29-12-6-2-7-13-29)24-34(32)46-27-30-14-8-3-9-15-30/h1-17,24,33H,18-23,25-27H2,(H2,38,42)(H,39,43)/t33-/m0/s1
InChIKeyZIBLNZOEISFBGA-XIFFEERXSA-N
MW620.75 g/mol
LogP4.55
Rot. Bonds14

About N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide

N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide (PubChem CID 18643642) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide
PubChem CID18643642
Molecular FormulaC37H40N4O5
Molecular Weight620.75 g/mol
Exact Mass620.30
IUPAC NameN-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H40N4O5/c38-35(42)19-18-33(37(44)41-22-20-40(21-23-41)25-28-10-4-1-5-11-28)39-36(43)32-17-16-31(45-26-29-12-6-2-7-13-29)24-34(32)46-27-30-14-8-3-9-15-30/h1-17,24,33H,18-23,25-27H2,(H2,38,42)(H,39,43)/t33-/m0/s1
InChIKeyZIBLNZOEISFBGA-XIFFEERXSA-N
XLogP4.55
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide
CID 18643641
N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride
CID 18643643
N-[1-(4-benzylpiperazin-1-yl)-1-oxopentan-2-yl]-2-methylbenzamide
CID 42702868
[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
CID 155024934
N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide
CID 54069995
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 90717393
(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride
CID 18643647
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
(2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide
CID 56990017

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
The IUPAC name of N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide (CID 18643642) is N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide.
What is the SMILES notation for N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
The canonical SMILES for N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide is NC(=O)CC[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
The InChIKey is ZIBLNZOEISFBGA-XIFFEERXSA-N. The full InChI is InChI=1S/C37H40N4O5/c38-35(42)19-18-33(37(44)41-22-20-40(21-23-41)25-28-10-4-1-5-11-28)39-36(43)32-17-16-31(45-26-29-12-6-2-7-13-29)24-34(32)46-27-30-14-8-3-9-15-30/h1-17,24,33H,18-23,25-27H2,(H2,38,42)(H,39,43)/t33-/m0/s1.
What are the key properties of N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide has a molecular weight of 620.75 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide is sourced from PubChem (CID 18643642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).