[4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H42FN5O6 — CID 90991483

IUPAC[4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(CN(C)C)cc1)C(=O)Cn1c(-c2cccc(F)c2)noc1=O
InChIInChI=1S/C32H42FN5O6/c1-20(2)14-26(28(39)18-38-29(36-44-32(38)42)24-8-7-9-25(33)16-24)34-30(40)27(15-21(3)4)35-31(41)43-19-23-12-10-22(11-13-23)17-37(5)6/h7-13,16,20-21,26-27H,14-15,17-19H2,1-6H3,(H,34,40)(H,35,41)/t26-,27-/m0/s1
InChIKeyBGXKDQBBYMHULZ-SVBPBHIXSA-N
MW611.72 g/mol
LogP4.15
Rot. Bonds15

About [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90991483) has the molecular formula C32H42FN5O6 and a molecular weight of 611.72 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID90991483
Molecular FormulaC32H42FN5O6
Molecular Weight611.72 g/mol
Exact Mass611.31
IUPAC Name[4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(CN(C)C)cc1)C(=O)Cn1c(-c2cccc(F)c2)noc1=O
InChIInChI=1S/C32H42FN5O6/c1-20(2)14-26(28(39)18-38-29(36-44-32(38)42)24-8-7-9-25(33)16-24)34-30(40)27(15-21(3)4)35-31(41)43-19-23-12-10-22(11-13-23)17-37(5)6/h7-13,16,20-21,26-27H,14-15,17-19H2,1-6H3,(H,34,40)(H,35,41)/t26-,27-/m0/s1
InChIKeyBGXKDQBBYMHULZ-SVBPBHIXSA-N
XLogP4.15
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-oxo-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazol-4-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791297
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791294
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-oxo-3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-4-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate;molecular hydrogen
CID 158486586
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylphenyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791265
N-[(3S)-5-methyl-2-oxo-1-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)hexan-3-yl]cyclohexanecarboxamide
CID 20791351
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791306
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
CID 162096295
benzyl N-[(2S)-1-[[(2S)-1-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10183941
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 90991483) is [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(CN(C)C)cc1)C(=O)Cn1c(-c2cccc(F)c2)noc1=O.
What is the InChIKey of [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BGXKDQBBYMHULZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H42FN5O6/c1-20(2)14-26(28(39)18-38-29(36-44-32(38)42)24-8-7-9-25(33)16-24)34-30(40)27(15-21(3)4)35-31(41)43-19-23-12-10-22(11-13-23)17-37(5)6/h7-13,16,20-21,26-27H,14-15,17-19H2,1-6H3,(H,34,40)(H,35,41)/t26-,27-/m0/s1.
What are the key properties of [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
[4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 611.72 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90991483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).