(2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid

C29H40N4O9S — CID 67572660

About (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid

(2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid (PubChem CID 67572660) has the molecular formula C29H40N4O9S and a molecular weight of 620.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid
• PubChem CID: 67572660
• Molecular Formula: C29H40N4O9S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.25
• IUPAC Name: (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)c1ncc(C[C@H](NC(=O)[C@H](Cc2ccccc2)CS(=O)(=O)C(C)(C)C(=O)N2CCOCC2)C(=O)O)[nH]1
• InChI: InChI=1S/C29H40N4O9S/c1-28(2,3)42-26(37)23-30-17-21(31-23)16-22(25(35)36)32-24(34)20(15-19-9-7-6-8-10-19)18-43(39,40)29(4,5)27(38)33-11-13-41-14-12-33/h6-10,17,20,22H,11-16,18H2,1-5H3,(H,30,31)(H,32,34)(H,35,36)/t20-,22+/m1/s1
• InChIKey: MZNGQQAPYOIBJY-IRLDBZIGSA-N
• XLogP: 1.39
• TPSA: 185.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid (CID 67572660) is (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid is CC(C)(C)OC(=O)c1ncc(C[C@H](NC(=O)[C@H](Cc2ccccc2)CS(=O)(=O)C(C)(C)C(=O)N2CCOCC2)C(=O)O)[nH]1.

What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid?

The InChIKey is MZNGQQAPYOIBJY-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H40N4O9S/c1-28(2,3)42-26(37)23-30-17-21(31-23)16-22(25(35)36)32-24(34)20(15-19-9-7-6-8-10-19)18-43(39,40)29(4,5)27(38)33-11-13-41-14-12-33/h6-10,17,20,22H,11-16,18H2,1-5H3,(H,30,31)(H,32,34)(H,35,36)/t20-,22+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid?

(2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid has a molecular weight of 620.73 g/mol, XLogP of 1.39, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 67572660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).