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

C36H38N4O5 — CID 18643641

IUPACN-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide
SMILESNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H38N4O5/c37-34(41)23-32(36(43)40-20-18-39(19-21-40)24-27-10-4-1-5-11-27)38-35(42)31-17-16-30(44-25-28-12-6-2-7-13-28)22-33(31)45-26-29-14-8-3-9-15-29/h1-17,22,32H,18-21,23-26H2,(H2,37,41)(H,38,42)/t32-/m0/s1
InChIKeyKVTIHMLAKVPDMU-YTTGMZPUSA-N
MW606.72 g/mol
LogP4.16
Rot. Bonds13

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

N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide (PubChem CID 18643641) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide
PubChem CID18643641
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC NameN-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide
SMILESNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H38N4O5/c37-34(41)23-32(36(43)40-20-18-39(19-21-40)24-27-10-4-1-5-11-27)38-35(42)31-17-16-30(44-25-28-12-6-2-7-13-28)22-33(31)45-26-29-14-8-3-9-15-29/h1-17,22,32H,18-21,23-26H2,(H2,37,41)(H,38,42)/t32-/m0/s1
InChIKeyKVTIHMLAKVPDMU-YTTGMZPUSA-N
XLogP4.16
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide
CID 18643642
N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride
CID 18643643
(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride
CID 18643647
[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
CID 155024934
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
N-[1-(4-benzylpiperazin-1-yl)-1-oxopentan-2-yl]-2-methylbenzamide
CID 42702868
2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 90717393
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822
(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)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
The IUPAC name of N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide (CID 18643641) is N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide.
What is the SMILES notation for N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
The canonical SMILES for N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide is NC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
The InChIKey is KVTIHMLAKVPDMU-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H38N4O5/c37-34(41)23-32(36(43)40-20-18-39(19-21-40)24-27-10-4-1-5-11-27)38-35(42)31-17-16-30(44-25-28-12-6-2-7-13-28)22-33(31)45-26-29-14-8-3-9-15-29/h1-17,22,32H,18-21,23-26H2,(H2,37,41)(H,38,42)/t32-/m0/s1.
What are the key properties of N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide?
N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide has a molecular weight of 606.72 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide is sourced from PubChem (CID 18643641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).