(2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C38H53N9O5S — CID 142371905

About (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142371905) has the molecular formula C38H53N9O5S and a molecular weight of 747.97 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142371905
• Molecular Formula: C38H53N9O5S
• Molecular Weight: 747.97 g/mol
• Exact Mass: 747.39
• IUPAC Name: (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)CCN(C)CCC(=O)N2CCN(c3ccc(N)nc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C38H53N9O5S/c1-25-34(53-24-42-25)27-8-6-26(7-9-27)21-41-36(51)30-20-29(48)23-47(30)37(52)35(38(2,3)4)43-32(49)12-14-44(5)15-13-33(50)46-18-16-45(17-19-46)28-10-11-31(39)40-22-28/h6-11,22,24,29-30,35,48H,12-21,23H2,1-5H3,(H2,39,40)(H,41,51)(H,43,49)/t29?,30-,35+/m0/s1
• InChIKey: GRFVKKKSVKDEEI-FGLICDKJSA-N
• XLogP: 2.27
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.97
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142371905) is (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)CCN(C)CCC(=O)N2CCN(c3ccc(N)nc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GRFVKKKSVKDEEI-FGLICDKJSA-N. The full InChI is InChI=1S/C38H53N9O5S/c1-25-34(53-24-42-25)27-8-6-26(7-9-27)21-41-36(51)30-20-29(48)23-47(30)37(52)35(38(2,3)4)43-32(49)12-14-44(5)15-13-33(50)46-18-16-45(17-19-46)28-10-11-31(39)40-22-28/h6-11,22,24,29-30,35,48H,12-21,23H2,1-5H3,(H2,39,40)(H,41,51)(H,43,49)/t29?,30-,35+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 747.97 g/mol, XLogP of 2.27, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142371905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).