tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

About tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 142898133) has the molecular formula C28H36FN5O6 and a molecular weight of 557.62 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID	142898133
Molecular Formula	C28H36FN5O6
Molecular Weight	557.62 g/mol
Exact Mass	557.26
IUPAC Name	tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILES	CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(NCCNC(=O)CCC(=O)c3ccc(CN)cc3)c(F)c2)C(=O)O1
InChI	InChI=1S/C28H36FN5O6/c1-28(2,3)40-26(37)33-16-21-17-34(27(38)39-21)20-8-9-23(22(29)14-20)31-12-13-32-25(36)11-10-24(35)19-6-4-18(15-30)5-7-19/h4-9,14,21,31H,10-13,15-17,30H2,1-3H3,(H,32,36)(H,33,37)/t21-/m0/s1
InChIKey	HPALLYDUROPVNZ-NRFANRHFSA-N
XLogP	3.33
TPSA	152.09 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 142898133) is tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(NCCNC(=O)CCC(=O)c3ccc(CN)cc3)c(F)c2)C(=O)O1.

What is the InChIKey of tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The InChIKey is HPALLYDUROPVNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36FN5O6/c1-28(2,3)40-26(37)33-16-21-17-34(27(38)39-21)20-8-9-23(22(29)14-20)31-12-13-32-25(36)11-10-24(35)19-6-4-18(15-30)5-7-19/h4-9,14,21,31H,10-13,15-17,30H2,1-3H3,(H,32,36)(H,33,37)/t21-/m0/s1.

What are the key properties of tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 557.62 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 142898133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).