3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C36H43N7O5S — CID 59361194

About 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59361194) has the molecular formula C36H43N7O5S and a molecular weight of 685.85 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59361194
• Molecular Formula: C36H43N7O5S
• Molecular Weight: 685.85 g/mol
• Exact Mass: 685.30
• IUPAC Name: 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(N)cn1
• InChI: InChI=1S/C36H43N7O5S/c1-24(27-13-9-6-10-14-27)41-35(45)28-18-29(20-33(19-28)43(3)49(4,47)48)36(46)42-32(17-26-11-7-5-8-12-26)23-38-25(2)34(44)40-22-31-16-15-30(37)21-39-31/h5-16,18-21,24-25,32,38H,17,22-23,37H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t24-,25+,32+/m1/s1
• InChIKey: RUEONCBMZKIINN-NPPPIGHJSA-N
• XLogP: 3.19
• TPSA: 175.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.85
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59361194) is 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(N)cn1.

What is the InChIKey of 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is RUEONCBMZKIINN-NPPPIGHJSA-N. The full InChI is InChI=1S/C36H43N7O5S/c1-24(27-13-9-6-10-14-27)41-35(45)28-18-29(20-33(19-28)43(3)49(4,47)48)36(46)42-32(17-26-11-7-5-8-12-26)23-38-25(2)34(44)40-22-31-16-15-30(37)21-39-31/h5-16,18-21,24-25,32,38H,17,22-23,37H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t24-,25+,32+/m1/s1.

What are the key properties of 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 685.85 g/mol, XLogP of 3.19, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59361194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).