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

C34H49FN6O5 — CID 155024751

IUPACN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCC(C)CC2)N(C=O)c2conc2C(C)C)c(F)c1
InChIInChI=1S/C34H49FN6O5/c1-7-29(43)37-31(34(45)40-16-14-39(6)15-17-40)23(5)25-12-13-27(26(35)18-25)36-33(44)32(24-10-8-22(4)9-11-24)41(20-42)28-19-46-38-30(28)21(2)3/h12-13,18-24,31-32H,7-11,14-17H2,1-6H3,(H,36,44)(H,37,43)/t22?,23-,24?,31+,32-/m0/s1
InChIKeyRBOIOXPLDMFPSX-BUAMCNHDSA-N
MW640.80 g/mol
LogP4.51
Rot. Bonds12

About 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

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 (PubChem CID 155024751) has the molecular formula C34H49FN6O5 and a molecular weight of 640.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155024751
Molecular FormulaC34H49FN6O5
Molecular Weight640.80 g/mol
Exact Mass640.37
IUPAC NameN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCC(C)CC2)N(C=O)c2conc2C(C)C)c(F)c1
InChIInChI=1S/C34H49FN6O5/c1-7-29(43)37-31(34(45)40-16-14-39(6)15-17-40)23(5)25-12-13-27(26(35)18-25)36-33(44)32(24-10-8-22(4)9-11-24)41(20-42)28-19-46-38-30(28)21(2)3/h12-13,18-24,31-32H,7-11,14-17H2,1-6H3,(H,36,44)(H,37,43)/t22?,23-,24?,31+,32-/m0/s1
InChIKeyRBOIOXPLDMFPSX-BUAMCNHDSA-N
XLogP4.51
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCC(C)CC2)N(C=O)c2conc2C(C)C)c(F)c1.
What is the InChIKey of 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?
The InChIKey is RBOIOXPLDMFPSX-BUAMCNHDSA-N. The full InChI is InChI=1S/C34H49FN6O5/c1-7-29(43)37-31(34(45)40-16-14-39(6)15-17-40)23(5)25-12-13-27(26(35)18-25)36-33(44)32(24-10-8-22(4)9-11-24)41(20-42)28-19-46-38-30(28)21(2)3/h12-13,18-24,31-32H,7-11,14-17H2,1-6H3,(H,36,44)(H,37,43)/t22?,23-,24?,31+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.80 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155024751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).