(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide

C34H49FN6O5 — CID 162024895

IUPAC(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2C(C)C)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C34H49FN6O5/c1-7-29(43)37-31(34(45)41-16-14-40(6)15-17-41)22(5)24-12-13-27(26(35)18-24)36-33(44)25(23-10-8-21(4)9-11-23)19-28(42)32-30(20(2)3)38-46-39-32/h12-13,18,20-23,25,31H,7-11,14-17,19H2,1-6H3,(H,36,44)(H,37,43)/t21?,22-,23?,25-,31+/m0/s1
InChIKeyUBWGEHYAELTOCW-BRWJOYSASA-N
MW640.80 g/mol
LogP4.76
Rot. Bonds12

About (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide

(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide (PubChem CID 162024895) has the molecular formula C34H49FN6O5 and a molecular weight of 640.80 g/mol. Its IUPAC name is (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide
PubChem CID162024895
Molecular FormulaC34H49FN6O5
Molecular Weight640.80 g/mol
Exact Mass640.37
IUPAC Name(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2C(C)C)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C34H49FN6O5/c1-7-29(43)37-31(34(45)41-16-14-40(6)15-17-41)22(5)24-12-13-27(26(35)18-24)36-33(44)25(23-10-8-21(4)9-11-23)19-28(42)32-30(20(2)3)38-46-39-32/h12-13,18,20-23,25,31H,7-11,14-17,19H2,1-6H3,(H,36,44)(H,37,43)/t21?,22-,23?,25-,31+/m0/s1
InChIKeyUBWGEHYAELTOCW-BRWJOYSASA-N
XLogP4.76
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide 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-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]-2-(4-methylcyclohexyl)acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024751
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 161254586
(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide
CID 162053938
2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 154677605
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426
N-[2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethylidene]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156707690
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024994
N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 169160530
(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide
CID 169160481
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 169160813
2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 169160678

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide?
The IUPAC name of (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide (CID 162024895) is (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide.
What is the SMILES notation for (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide?
The canonical SMILES for (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2C(C)C)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide?
The InChIKey is UBWGEHYAELTOCW-BRWJOYSASA-N. The full InChI is InChI=1S/C34H49FN6O5/c1-7-29(43)37-31(34(45)41-16-14-40(6)15-17-41)22(5)24-12-13-27(26(35)18-24)36-33(44)25(23-10-8-21(4)9-11-23)19-28(42)32-30(20(2)3)38-46-39-32/h12-13,18,20-23,25,31H,7-11,14-17,19H2,1-6H3,(H,36,44)(H,37,43)/t21?,22-,23?,25-,31+/m0/s1.
What are the key properties of (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide?
(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide has a molecular weight of 640.80 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide is sourced from PubChem (CID 162024895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).