benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate

C25H34N4O3 — CID 56518390

IUPACbenzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C25H34N4O3/c1-19(2)23(27-25(31)32-18-20-9-5-4-6-10-20)24(30)26-17-21-11-7-8-12-22(21)29-15-13-28(3)14-16-29/h4-12,19,23H,13-18H2,1-3H3,(H,26,30)(H,27,31)/t23-/m0/s1
InChIKeyQKDDNNHKDCFHNM-QHCPKHFHSA-N
MW438.57 g/mol
LogP3.01
Rot. Bonds8

About benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 56518390) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate
PubChem CID56518390
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C25H34N4O3/c1-19(2)23(27-25(31)32-18-20-9-5-4-6-10-20)24(30)26-17-21-11-7-8-12-22(21)29-15-13-28(3)14-16-29/h4-12,19,23H,13-18H2,1-3H3,(H,26,30)(H,27,31)/t23-/m0/s1
InChIKeyQKDDNNHKDCFHNM-QHCPKHFHSA-N
XLogP3.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 167089233
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CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86897969
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
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benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 55938687
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 51929791
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate (CID 56518390) is benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1N1CCN(C)CC1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is QKDDNNHKDCFHNM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-19(2)23(27-25(31)32-18-20-9-5-4-6-10-20)24(30)26-17-21-11-7-8-12-22(21)29-15-13-28(3)14-16-29/h4-12,19,23H,13-18H2,1-3H3,(H,26,30)(H,27,31)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56518390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).