N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide

C33H28BrClFN3O4S — CID 70919634

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)C1=CCC(c2cccc(Br)c2)N(S(=O)(=O)c2ccc(F)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C33H28BrClFN3O4S/c34-24-10-4-8-22(19-24)30-17-16-28(33(41)38-29(32(37)40)18-21-6-2-1-3-7-21)31(23-9-5-11-25(35)20-23)39(30)44(42,43)27-14-12-26(36)13-15-27/h1-16,19-20,29-31H,17-18H2,(H2,37,40)(H,38,41)/t29-,30?,31?/m0/s1
InChIKeySTVLWEUMOOBOTR-LRBNCQHVSA-N
MW697.03 g/mol
LogP6.26
Rot. Bonds9

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 70919634) has the molecular formula C33H28BrClFN3O4S and a molecular weight of 697.03 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide
PubChem CID70919634
Molecular FormulaC33H28BrClFN3O4S
Molecular Weight697.03 g/mol
Exact Mass695.07
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)C1=CCC(c2cccc(Br)c2)N(S(=O)(=O)c2ccc(F)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C33H28BrClFN3O4S/c34-24-10-4-8-22(19-24)30-17-16-28(33(41)38-29(32(37)40)18-21-6-2-1-3-7-21)31(23-9-5-11-25(35)20-23)39(30)44(42,43)27-14-12-26(36)13-15-27/h1-16,19-20,29-31H,17-18H2,(H2,37,40)(H,38,41)/t29-,30?,31?/m0/s1
InChIKeySTVLWEUMOOBOTR-LRBNCQHVSA-N
XLogP6.26
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.03
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide (CID 70919634) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)C1=CCC(c2cccc(Br)c2)N(S(=O)(=O)c2ccc(F)cc2)C1c1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The InChIKey is STVLWEUMOOBOTR-LRBNCQHVSA-N. The full InChI is InChI=1S/C33H28BrClFN3O4S/c34-24-10-4-8-22(19-24)30-17-16-28(33(41)38-29(32(37)40)18-21-6-2-1-3-7-21)31(23-9-5-11-25(35)20-23)39(30)44(42,43)27-14-12-26(36)13-15-27/h1-16,19-20,29-31H,17-18H2,(H2,37,40)(H,38,41)/t29-,30?,31?/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 697.03 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 70919634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).