(2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H39N5O5S — CID 155026969

About (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155026969) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155026969
• Molecular Formula: C28H39N5O5S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.27
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C28H39N5O5S/c1-17(2)13-22(32-24(34)15-38-5)26(35)31-19(4)28(37)33-12-6-7-23(33)27(36)29-14-20-8-10-21(11-9-20)25-18(3)30-16-39-25/h8-11,16-17,19,22-23H,6-7,12-15H2,1-5H3,(H,29,36)(H,31,35)(H,32,34)/t19-,22-,23-/m0/s1
• InChIKey: WBDDQHHDFWIWNK-VJBMBRPKSA-N
• XLogP: 2.41
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155026969) is (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WBDDQHHDFWIWNK-VJBMBRPKSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-17(2)13-22(32-24(34)15-38-5)26(35)31-19(4)28(37)33-12-6-7-23(33)27(36)29-14-20-8-10-21(11-9-20)25-18(3)30-16-39-25/h8-11,16-17,19,22-23H,6-7,12-15H2,1-5H3,(H,29,36)(H,31,35)(H,32,34)/t19-,22-,23-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155026969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).