N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide

C29H42N6O3 — CID 171624569

IUPACN'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide
SMILESCCOC(C)(C)C[C@@H](C)N(c1cccc(N2C(=O)OCC2C)n1)C(N)/C(=C\N=C\Nc1ccccc1)CC
InChIInChI=1S/C29H42N6O3/c1-7-23(18-31-20-32-24-13-10-9-11-14-24)27(30)34(21(3)17-29(5,6)38-8-2)25-15-12-16-26(33-25)35-22(4)19-37-28(35)36/h9-16,18,20-22,27H,7-8,17,19,30H2,1-6H3,(H,31,32)/b23-18-/t21-,22?,27?/m1/s1
InChIKeyWTVCENBEZMBEFX-CIGFYBSTSA-N
MW522.69 g/mol
LogP5.55
Rot. Bonds13

About N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide

N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide (PubChem CID 171624569) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide.

Molecular Properties

Compound NameN'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide
PubChem CID171624569
Molecular FormulaC29H42N6O3
Molecular Weight522.69 g/mol
Exact Mass522.33
IUPAC NameN'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide
SMILESCCOC(C)(C)C[C@@H](C)N(c1cccc(N2C(=O)OCC2C)n1)C(N)/C(=C\N=C\Nc1ccccc1)CC
InChIInChI=1S/C29H42N6O3/c1-7-23(18-31-20-32-24-13-10-9-11-14-24)27(30)34(21(3)17-29(5,6)38-8-2)25-15-12-16-26(33-25)35-22(4)19-37-28(35)36/h9-16,18,20-22,27H,7-8,17,19,30H2,1-6H3,(H,31,32)/b23-18-/t21-,22?,27?/m1/s1
InChIKeyWTVCENBEZMBEFX-CIGFYBSTSA-N
XLogP5.55
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide with MolForge

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Related Compounds

(4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
CID 171624782
tert-butyl N-[[6-[cyclopentyl(methyl)amino]-2-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
CID 167495092
(4S)-3-[6-[6-[cyclopentyl(methyl)amino]-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
CID 167495360
4-methyl-3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 110099068
(4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624199
3-[2-(aminomethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 105458812
(4R)-3-(3-aminophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 67217943
(4S)-3-[6-[[5-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-5-en-2-yl]-2-methylsulfanylpyrimidin-4-yl]amino]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
CID 171624259
tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 139526521
(4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
CID 146572082
(4S)-3-[2-(benzylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489720
(4S)-3-[6-[4-(aminomethyl)-6-cyclopropyl-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
CID 146593025

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide?
The IUPAC name of N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide (CID 171624569) is N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide.
What is the SMILES notation for N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide?
The canonical SMILES for N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide is CCOC(C)(C)C[C@@H](C)N(c1cccc(N2C(=O)OCC2C)n1)C(N)/C(=C\N=C\Nc1ccccc1)CC.
What is the InChIKey of N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide?
The InChIKey is WTVCENBEZMBEFX-CIGFYBSTSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-7-23(18-31-20-32-24-13-10-9-11-14-24)27(30)34(21(3)17-29(5,6)38-8-2)25-15-12-16-26(33-25)35-22(4)19-37-28(35)36/h9-16,18,20-22,27H,7-8,17,19,30H2,1-6H3,(H,31,32)/b23-18-/t21-,22?,27?/m1/s1.
What are the key properties of N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide?
N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide has a molecular weight of 522.69 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-2-[amino-[[(2R)-4-ethoxy-4-methylpentan-2-yl]-[6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-pyridinyl]amino]methyl]but-1-enyl]-N-phenylmethanimidamide is sourced from PubChem (CID 171624569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).