benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate

C24H29N3O4 — CID 89449308

IUPACbenzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(=O)Cc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-18(28)16-20-8-10-22(11-9-20)26-12-14-27(15-13-26)23(29)19(2)25-24(30)31-17-21-6-4-3-5-7-21/h3-11,19H,12-17H2,1-2H3,(H,25,30)/t19-/m0/s1
InChIKeyIXVCTTHGEOLANK-IBGZPJMESA-N
MW423.51 g/mol
LogP2.78
Rot. Bonds7

About benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate (PubChem CID 89449308) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
PubChem CID89449308
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(=O)Cc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-18(28)16-20-8-10-22(11-9-20)26-12-14-27(15-13-26)23(29)19(2)25-24(30)31-17-21-6-4-3-5-7-21/h3-11,19H,12-17H2,1-2H3,(H,25,30)/t19-/m0/s1
InChIKeyIXVCTTHGEOLANK-IBGZPJMESA-N
XLogP2.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate
CID 71266252
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid
CID 144534143
2-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 110347997
benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
CID 67849343
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylpropanamide
CID 110348001
benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 18114923
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate (CID 89449308) is benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate is CC(=O)Cc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate?
The InChIKey is IXVCTTHGEOLANK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O4/c1-18(28)16-20-8-10-22(11-9-20)26-12-14-27(15-13-26)23(29)19(2)25-24(30)31-17-21-6-4-3-5-7-21/h3-11,19H,12-17H2,1-2H3,(H,25,30)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 89449308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).