N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide

C27H34BN3O2 — CID 44583089

IUPACN-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide
SMILESCB(C)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C27H34BN3O2/c1-19(2)18-25(28(3)4)31-27(33)24(16-14-20-10-6-5-7-11-20)30-26(32)23-17-15-21-12-8-9-13-22(21)29-23/h5-13,15,17,19,24-25H,14,16,18H2,1-4H3,(H,30,32)(H,31,33)/t24-,25-/m0/s1
InChIKeyOZODBFPSRZUVFV-DQEYMECFSA-N
MW443.40 g/mol
LogP4.79
Rot. Bonds10

About N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide (PubChem CID 44583089) has the molecular formula C27H34BN3O2 and a molecular weight of 443.40 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide
PubChem CID44583089
Molecular FormulaC27H34BN3O2
Molecular Weight443.40 g/mol
Exact Mass443.27
IUPAC NameN-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide
SMILESCB(C)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C27H34BN3O2/c1-19(2)18-25(28(3)4)31-27(33)24(16-14-20-10-6-5-7-11-20)30-26(32)23-17-15-21-12-8-9-13-22(21)29-23/h5-13,15,17,19,24-25H,14,16,18H2,1-4H3,(H,30,32)(H,31,33)/t24-,25-/m0/s1
InChIKeyOZODBFPSRZUVFV-DQEYMECFSA-N
XLogP4.79
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide (CID 44583089) is N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide is CB(C)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide?
The InChIKey is OZODBFPSRZUVFV-DQEYMECFSA-N. The full InChI is InChI=1S/C27H34BN3O2/c1-19(2)18-25(28(3)4)31-27(33)24(16-14-20-10-6-5-7-11-20)30-26(32)23-17-15-21-12-8-9-13-22(21)29-23/h5-13,15,17,19,24-25H,14,16,18H2,1-4H3,(H,30,32)(H,31,33)/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide has a molecular weight of 443.40 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-1-oxo-4-phenylbutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 44583089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).