N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate

C63H76F2N10O10 — CID 160616840

IUPACN-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(CN)c4)CC3)c(F)c2)C(=O)O1.CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(CNC(=O)OC(C)(C)C)c4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C34H42FN5O6.C29H34FN5O4/c1-24(41)36-22-28-23-40(33(44)45-28)27-13-14-30(29(35)20-27)38-15-17-39(18-16-38)31(42)12-7-5-6-9-25-10-8-11-26(19-25)21-37-32(43)46-34(2,3)4;1-21(36)32-19-25-20-35(29(38)39-25)24-10-11-27(26(30)17-24)33-12-14-34(15-13-33)28(37)9-4-2-3-6-22-7-5-8-23(16-22)18-31/h8,10-11,13-14,19-20,28H,5,7,12,15-18,21-23H2,1-4H3,(H,36,41)(H,37,43);5,7-8,10-11,16-17,25H,2,4,9,12-15,18-20,31H2,1H3,(H,32,36)
InChIKeyRGEYBUVNHIWBGH-UHFFFAOYSA-N
MW1171.36 g/mol
LogP6.80
Rot. Bonds17

About N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate

N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate (PubChem CID 160616840) has the molecular formula C63H76F2N10O10 and a molecular weight of 1171.36 g/mol. Its IUPAC name is N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate.

Molecular Properties

Compound NameN-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate
PubChem CID160616840
Molecular FormulaC63H76F2N10O10
Molecular Weight1171.36 g/mol
Exact Mass1170.57
IUPAC NameN-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(CN)c4)CC3)c(F)c2)C(=O)O1.CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(CNC(=O)OC(C)(C)C)c4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C34H42FN5O6.C29H34FN5O4/c1-24(41)36-22-28-23-40(33(44)45-28)27-13-14-30(29(35)20-27)38-15-17-39(18-16-38)31(42)12-7-5-6-9-25-10-8-11-26(19-25)21-37-32(43)46-34(2,3)4;1-21(36)32-19-25-20-35(29(38)39-25)24-10-11-27(26(30)17-24)33-12-14-34(15-13-33)28(37)9-4-2-3-6-22-7-5-8-23(16-22)18-31/h8,10-11,13-14,19-20,28H,5,7,12,15-18,21-23H2,1-4H3,(H,36,41)(H,37,43);5,7-8,10-11,16-17,25H,2,4,9,12-15,18-20,31H2,1H3,(H,32,36)
InChIKeyRGEYBUVNHIWBGH-UHFFFAOYSA-N
XLogP6.80
TPSA228.73 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.36
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11443971
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
tert-butyl N-[[(5S)-3-[4-[4-[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[4-[4-[4-[4-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]phenyl]-4-oxobutanoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 159108523
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 57033738
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen
CID 162032093
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
tert-butyl N-[[(5S)-3-[4-[4-[4-[4-[(dimethylamino)methyl]phenyl]-4-hydroxybutanoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 142898142
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate?
The IUPAC name of N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate (CID 160616840) is N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate.
What is the SMILES notation for N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate?
The canonical SMILES for N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate is CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(CN)c4)CC3)c(F)c2)C(=O)O1.CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(CNC(=O)OC(C)(C)C)c4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate?
The InChIKey is RGEYBUVNHIWBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O6.C29H34FN5O4/c1-24(41)36-22-28-23-40(33(44)45-28)27-13-14-30(29(35)20-27)38-15-17-39(18-16-38)31(42)12-7-5-6-9-25-10-8-11-26(19-25)21-37-32(43)46-34(2,3)4;1-21(36)32-19-25-20-35(29(38)39-25)24-10-11-27(26(30)17-24)33-12-14-34(15-13-33)28(37)9-4-2-3-6-22-7-5-8-23(16-22)18-31/h8,10-11,13-14,19-20,28H,5,7,12,15-18,21-23H2,1-4H3,(H,36,41)(H,37,43);5,7-8,10-11,16-17,25H,2,4,9,12-15,18-20,31H2,1H3,(H,32,36).
What are the key properties of N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate?
N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate has a molecular weight of 1171.36 g/mol, XLogP of 6.80, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate is sourced from PubChem (CID 160616840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).