1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

C33H42FN5O5S — CID 11273691

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 11273691) has the molecular formula C33H42FN5O5S and a molecular weight of 639.79 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• PubChem CID: 11273691
• Molecular Formula: C33H42FN5O5S
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.29
• IUPAC Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• SMILES: CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C33H42FN5O5S/c1-22(2)19-36-31(40)21-35-20-29(15-24-9-7-6-8-10-24)38-33(42)27-16-26(17-30(18-27)39(4)45(5,43)44)32(41)37-23(3)25-11-13-28(34)14-12-25/h6-14,16-18,22-23,29,35H,15,19-21H2,1-5H3,(H,36,40)(H,37,41)(H,38,42)/t23-,29+/m1/s1
• InChIKey: DBCFJBGCSOIBHU-BTYSJIOQSA-N
• XLogP: 3.42
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 11273691) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The InChIKey is DBCFJBGCSOIBHU-BTYSJIOQSA-N. The full InChI is InChI=1S/C33H42FN5O5S/c1-22(2)19-36-31(40)21-35-20-29(15-24-9-7-6-8-10-24)38-33(42)27-16-26(17-30(18-27)39(4)45(5,43)44)32(41)37-23(3)25-11-13-28(34)14-12-25/h6-14,16-18,22-23,29,35H,15,19-21H2,1-5H3,(H,36,40)(H,37,41)(H,38,42)/t23-,29+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 639.79 g/mol, XLogP of 3.42, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11273691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).