3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C35H47N5O6S — CID 71495072

About 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 71495072) has the molecular formula C35H47N5O6S and a molecular weight of 665.86 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 71495072
• Molecular Formula: C35H47N5O6S
• Molecular Weight: 665.86 g/mol
• Exact Mass: 665.32
• IUPAC Name: 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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(=O)c1cc(C(=O)N[C@H](CN[C@H](C(=O)NC(C)(C)C)[C@@H](C)O)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
• InChI: InChI=1S/C35H47N5O6S/c1-23(26-16-12-9-13-17-26)37-32(42)27-19-28(21-30(20-27)40(6)47(7,45)46)33(43)38-29(18-25-14-10-8-11-15-25)22-36-31(24(2)41)34(44)39-35(3,4)5/h8-17,19-21,23-24,29,31,36,41H,18,22H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t23-,24-,29+,31+/m1/s1
• InChIKey: OZYDSSVAQPSJBF-ZIWFNKIHSA-N
• XLogP: 3.17
• TPSA: 156.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.86
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 71495072) is 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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(=O)c1cc(C(=O)N[C@H](CN[C@H](C(=O)NC(C)(C)C)[C@@H](C)O)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.

What is the InChIKey of 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is OZYDSSVAQPSJBF-ZIWFNKIHSA-N. The full InChI is InChI=1S/C35H47N5O6S/c1-23(26-16-12-9-13-17-26)37-32(42)27-19-28(21-30(20-27)40(6)47(7,45)46)33(43)38-29(18-25-14-10-8-11-15-25)22-36-31(24(2)41)34(44)39-35(3,4)5/h8-17,19-21,23-24,29,31,36,41H,18,22H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t23-,24-,29+,31+/m1/s1.

What are the key properties of 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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 665.86 g/mol, XLogP of 3.17, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-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 71495072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).