3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide

C144H165FN14O19S2 — CID 159472048

About 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide

3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide (PubChem CID 159472048) has the molecular formula C144H165FN14O19S2 and a molecular weight of 2479.11 g/mol. Its IUPAC name is 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 159472048
• Molecular Formula: C144H165FN14O19S2
• Molecular Weight: 2479.11 g/mol
• Exact Mass: 2477.18
• IUPAC Name: 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide
• SMILES: CCCCN(C)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2cccc3cnccc23)c1.CCCC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)SOOC)c1.CCCN(CCC)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2ccccc2C#N)c1.CCCN(CCC)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2ccccc2C#N)c1.CN(c1cc(OCC2CC2)cc(C(=O)N[C@H](CO)Cc2ccccc2)c1)S(C)(=O)=O
• InChI: InChI=1S/C31H38FN3O5S.C31H33N3O3.2C30H33N3O3.C22H28N2O5S/c1-5-6-12-29(36)28(17-22-10-8-7-9-11-22)34-31(38)25-18-24(19-27(20-25)35(3)41-40-39-4)30(37)33-21(2)23-13-15-26(32)16-14-23;1-3-4-15-34(2)31(37)26-18-24(28-12-8-11-23-20-32-14-13-29(23)28)17-25(19-26)30(36)33-27(21-35)16-22-9-6-5-7-10-22;2*1-3-14-33(15-4-2)30(36)26-18-24(28-13-9-8-12-23(28)20-31)17-25(19-26)29(35)32-27(21-34)16-22-10-6-5-7-11-22;1-24(30(2,27)28)20-11-18(12-21(13-20)29-15-17-8-9-17)22(26)23-19(14-25)10-16-6-4-3-5-7-16/h7-11,13-16,18-21,28-29,36H,5-6,12,17H2,1-4H3,(H,33,37)(H,34,38);5-14,17-20,27,35H,3-4,15-16,21H2,1-2H3,(H,33,36);2*5-13,17-19,27,34H,3-4,14-16,21H2,1-2H3,(H,32,35);3-7,11-13,17,19,25H,8-10,14-15H2,1-2H3,(H,23,26)/t21-,28+,29+;3*27-;19-/m10000/s1
• InChIKey: LVXSJXRKXSDVJO-VOVPOKJXSA-N
• XLogP: 22.74
• TPSA: 465.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2479.11
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide (CID 159472048) is 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide is CCCCN(C)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2cccc3cnccc23)c1.CCCC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)SOOC)c1.CCCN(CCC)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2ccccc2C#N)c1.CCCN(CCC)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2ccccc2C#N)c1.CN(c1cc(OCC2CC2)cc(C(=O)N[C@H](CO)Cc2ccccc2)c1)S(C)(=O)=O.

What is the InChIKey of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is LVXSJXRKXSDVJO-VOVPOKJXSA-N. The full InChI is InChI=1S/C31H38FN3O5S.C31H33N3O3.2C30H33N3O3.C22H28N2O5S/c1-5-6-12-29(36)28(17-22-10-8-7-9-11-22)34-31(38)25-18-24(19-27(20-25)35(3)41-40-39-4)30(37)33-21(2)23-13-15-26(32)16-14-23;1-3-4-15-34(2)31(37)26-18-24(28-12-8-11-23-20-32-14-13-29(23)28)17-25(19-26)30(36)33-27(21-35)16-22-9-6-5-7-10-22;2*1-3-14-33(15-4-2)30(36)26-18-24(28-13-9-8-12-23(28)20-31)17-25(19-26)29(35)32-27(21-34)16-22-10-6-5-7-11-22;1-24(30(2,27)28)20-11-18(12-21(13-20)29-15-17-8-9-17)22(26)23-19(14-25)10-16-6-4-3-5-7-16/h7-11,13-16,18-21,28-29,36H,5-6,12,17H2,1-4H3,(H,33,37)(H,34,38);5-14,17-20,27,35H,3-4,15-16,21H2,1-2H3,(H,33,36);2*5-13,17-19,27,34H,3-4,14-16,21H2,1-2H3,(H,32,35);3-7,11-13,17,19,25H,8-10,14-15H2,1-2H3,(H,23,26)/t21-,28+,29+;3*27-;19-/m10000/s1.

What are the key properties of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide?

3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 2479.11 g/mol, XLogP of 22.74, 57 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 159472048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).