tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate

C23H34N4O5 — CID 100651616

IUPACtert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H34N4O5/c1-16-6-8-18(9-7-16)20(25-22(31)32-23(3,4)5)21(30)24-11-10-19(29)27-14-12-26(13-15-27)17(2)28/h6-9,20H,10-15H2,1-5H3,(H,24,30)(H,25,31)/t20-/m0/s1
InChIKeyVREKFVOPOGKVES-FQEVSTJZSA-N
MW446.55 g/mol
LogP1.76
Rot. Bonds6

About tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate (PubChem CID 100651616) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate
PubChem CID100651616
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H34N4O5/c1-16-6-8-18(9-7-16)20(25-22(31)32-23(3,4)5)21(30)24-11-10-19(29)27-14-12-26(13-15-27)17(2)28/h6-9,20H,10-15H2,1-5H3,(H,24,30)(H,25,31)/t20-/m0/s1
InChIKeyVREKFVOPOGKVES-FQEVSTJZSA-N
XLogP1.76
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 110605984
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
CID 100651422
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(4-methylphenyl)propanamide
CID 110306324
(2R)-2-[4-[2-(azetidin-1-yl)-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68620602
tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108918958
tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 153190765
tert-butyl N-[3-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108563207
tert-butyl N-[3-oxo-3-[4-[[2-(4-propan-2-ylphenoxy)propanoylamino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate (CID 100651616) is tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate is CC(=O)N1CCN(C(=O)CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(C)cc2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate?
The InChIKey is VREKFVOPOGKVES-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-16-6-8-18(9-7-16)20(25-22(31)32-23(3,4)5)21(30)24-11-10-19(29)27-14-12-26(13-15-27)17(2)28/h6-9,20H,10-15H2,1-5H3,(H,24,30)(H,25,31)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 100651616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).