(2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide

C38H44N8O7S — CID 58310410

About (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 58310410) has the molecular formula C38H44N8O7S and a molecular weight of 756.89 g/mol. Its IUPAC name is (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide
• PubChem CID: 58310410
• Molecular Formula: C38H44N8O7S
• Molecular Weight: 756.89 g/mol
• Exact Mass: 756.31
• IUPAC Name: (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)C(C)C
• InChI: InChI=1S/C38H44N8O7S/c1-22(2)32(39-23(3)48)36(52)45-17-8-12-28(45)35(51)41-30-20-44-19-29(54-38(44)42-30)24-13-15-26(16-14-24)40-34(50)27-11-7-18-46(27)37(53)33(43-31(49)21-47)25-9-5-4-6-10-25/h4-6,9-10,13-16,19-20,22,27-28,32-33,47H,7-8,11-12,17-18,21H2,1-3H3,(H,39,48)(H,40,50)(H,41,51)(H,43,49)/t27-,28?,32-,33-/m0/s1
• InChIKey: ZUPWTQFYNIBYIZ-AXNXCGCCSA-N
• XLogP: 2.93
• TPSA: 194.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.89
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 58310410) is (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)C(C)C.

What is the InChIKey of (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?

The InChIKey is ZUPWTQFYNIBYIZ-AXNXCGCCSA-N. The full InChI is InChI=1S/C38H44N8O7S/c1-22(2)32(39-23(3)48)36(52)45-17-8-12-28(45)35(51)41-30-20-44-19-29(54-38(44)42-30)24-13-15-26(16-14-24)40-34(50)27-11-7-18-46(27)37(53)33(43-31(49)21-47)25-9-5-4-6-10-25/h4-6,9-10,13-16,19-20,22,27-28,32-33,47H,7-8,11-12,17-18,21H2,1-3H3,(H,39,48)(H,40,50)(H,41,51)(H,43,49)/t27-,28?,32-,33-/m0/s1.

What are the key properties of (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 756.89 g/mol, XLogP of 2.93, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58310410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).