(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide

C31H45N3O5S — CID 134460968

About (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide (PubChem CID 134460968) has the molecular formula C31H45N3O5S and a molecular weight of 571.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide
• PubChem CID: 134460968
• Molecular Formula: C31H45N3O5S
• Molecular Weight: 571.78 g/mol
• Exact Mass: 571.31
• IUPAC Name: (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide
• SMILES: COc1ccc(C[C@H](NC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(C)C)cc1
• InChI: InChI=1S/C31H45N3O5S/c1-22(2)12-15-26(18-19-40(6,37)38)33-30(35)29(20-24-10-8-7-9-11-24)34-31(36)28(32-23(3)4)21-25-13-16-27(39-5)17-14-25/h7-11,13-14,16-19,22-23,26,28-29,32H,12,15,20-21H2,1-6H3,(H,33,35)(H,34,36)/b19-18+/t26-,28-,29-/m0/s1
• InChIKey: LTEWWVMWCFXRJZ-BMBUAMPYSA-N
• XLogP: 3.81
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.78
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide (CID 134460968) is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide is COc1ccc(C[C@H](NC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(C)C)cc1.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide?

The InChIKey is LTEWWVMWCFXRJZ-BMBUAMPYSA-N. The full InChI is InChI=1S/C31H45N3O5S/c1-22(2)12-15-26(18-19-40(6,37)38)33-30(35)29(20-24-10-8-7-9-11-24)34-31(36)28(32-23(3)4)21-25-13-16-27(39-5)17-14-25/h7-11,13-14,16-19,22-23,26,28-29,32H,12,15,20-21H2,1-6H3,(H,33,35)(H,34,36)/b19-18+/t26-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide?

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide has a molecular weight of 571.78 g/mol, XLogP of 3.81, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 134460968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).