1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide

C37H51ClN8O6S — CID 59297664

About 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 59297664) has the molecular formula C37H51ClN8O6S and a molecular weight of 771.39 g/mol. Its IUPAC name is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide
• PubChem CID: 59297664
• Molecular Formula: C37H51ClN8O6S
• Molecular Weight: 771.39 g/mol
• Exact Mass: 770.33
• IUPAC Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccn1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(=O)(=O)N(C)C)c1)C(C)C
• InChI: InChI=1S/C37H51ClN8O6S/c1-9-39-37(50)33(23(2)3)44-34(47)25(5)41-22-31(21-30-15-10-11-16-40-30)43-36(49)28-17-27(19-32(20-28)46(8)53(51,52)45(6)7)35(48)42-24(4)26-13-12-14-29(38)18-26/h10-20,23-25,31,33,41H,9,21-22H2,1-8H3,(H,39,50)(H,42,48)(H,43,49)(H,44,47)/t24-,25+,31+,33+/m1/s1
• InChIKey: WIDRWLLKCLHMFV-OLFUYEQLSA-N
• XLogP: 3.06
• TPSA: 181.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.39
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide (CID 59297664) is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccn1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(=O)(=O)N(C)C)c1)C(C)C.

What is the InChIKey of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

The InChIKey is WIDRWLLKCLHMFV-OLFUYEQLSA-N. The full InChI is InChI=1S/C37H51ClN8O6S/c1-9-39-37(50)33(23(2)3)44-34(47)25(5)41-22-31(21-30-15-10-11-16-40-30)43-36(49)28-17-27(19-32(20-28)46(8)53(51,52)45(6)7)35(48)42-24(4)26-13-12-14-29(38)18-26/h10-20,23-25,31,33,41H,9,21-22H2,1-8H3,(H,39,50)(H,42,48)(H,43,49)(H,44,47)/t24-,25+,31+,33+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 771.39 g/mol, XLogP of 3.06, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).