N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide

C34H42N6O5S2 — CID 56847563

About N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide

N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide (PubChem CID 56847563) has the molecular formula C34H42N6O5S2 and a molecular weight of 678.88 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide
• PubChem CID: 56847563
• Molecular Formula: C34H42N6O5S2
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.27
• IUPAC Name: N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide
• SMILES: CCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCCC3c3cccs3)cc(N(C)S(C)(=O)=O)c2)cn1
• InChI: InChI=1S/C34H42N6O5S2/c1-4-39-23-25(21-36-39)20-35-22-31(41)29(16-24-10-6-5-7-11-24)37-33(42)26-17-27(19-28(18-26)38(2)47(3,44)45)34(43)40-14-8-12-30(40)32-13-9-15-46-32/h5-7,9-11,13,15,17-19,21,23,29-31,35,41H,4,8,12,14,16,20,22H2,1-3H3,(H,37,42)/t29-,30?,31+/m0/s1
• InChIKey: WQUXJHQNTVHOGM-GAGJGVLVSA-N
• XLogP: 3.83
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide?

The IUPAC name of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide (CID 56847563) is N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide.

What is the SMILES notation for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide?

The canonical SMILES for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide is CCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCCC3c3cccs3)cc(N(C)S(C)(=O)=O)c2)cn1.

What is the InChIKey of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide?

The InChIKey is WQUXJHQNTVHOGM-GAGJGVLVSA-N. The full InChI is InChI=1S/C34H42N6O5S2/c1-4-39-23-25(21-36-39)20-35-22-31(41)29(16-24-10-6-5-7-11-24)37-33(42)26-17-27(19-28(18-26)38(2)47(3,44)45)34(43)40-14-8-12-30(40)32-13-9-15-46-32/h5-7,9-11,13,15,17-19,21,23,29-31,35,41H,4,8,12,14,16,20,22H2,1-3H3,(H,37,42)/t29-,30?,31+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide?

N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide has a molecular weight of 678.88 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 56847563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).