1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C33H36ClN5O5S2 — CID 143406009

About 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 143406009) has the molecular formula C33H36ClN5O5S2 and a molecular weight of 682.27 g/mol. Its IUPAC name is 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 143406009
• Molecular Formula: C33H36ClN5O5S2
• Molecular Weight: 682.27 g/mol
• Exact Mass: 681.18
• IUPAC Name: 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: C[C@H](NC[C@H](Cc1ccsc1)NC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C33H36ClN5O5S2/c1-22(31(40)37-28-11-7-10-27(34)18-28)35-20-29(14-24-12-13-45-21-24)38-33(42)26-15-25(16-30(17-26)39(2)46(3,43)44)32(41)36-19-23-8-5-4-6-9-23/h4-13,15-18,21-22,29,35H,14,19-20H2,1-3H3,(H,36,41)(H,37,40)(H,38,42)/t22-,29-/m0/s1
• InChIKey: BNQWTYCCXNZCBG-ZTOMLWHTSA-N
• XLogP: 4.69
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.27
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 143406009) is 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@H](NC[C@H](Cc1ccsc1)NC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is BNQWTYCCXNZCBG-ZTOMLWHTSA-N. The full InChI is InChI=1S/C33H36ClN5O5S2/c1-22(31(40)37-28-11-7-10-27(34)18-28)35-20-29(14-24-12-13-45-21-24)38-33(42)26-15-25(16-30(17-26)39(2)46(3,43)44)32(41)36-19-23-8-5-4-6-9-23/h4-13,15-18,21-22,29,35H,14,19-20H2,1-3H3,(H,36,41)(H,37,40)(H,38,42)/t22-,29-/m0/s1.

What are the key properties of 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 682.27 g/mol, XLogP of 4.69, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143406009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).