(3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one

C41H45N5O3S — CID 59570846

About (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one

(3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one (PubChem CID 59570846) has the molecular formula C41H45N5O3S and a molecular weight of 687.91 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one.

Molecular Properties

• Compound Name: (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one
• PubChem CID: 59570846
• Molecular Formula: C41H45N5O3S
• Molecular Weight: 687.91 g/mol
• Exact Mass: 687.32
• IUPAC Name: (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)CCCc3cncc(C(C)C)c3)cc(-c3cnccn3)c2)n1
• InChI: InChI=1S/C41H45N5O3S/c1-27(2)35-18-30(23-43-24-35)11-7-13-38(47)32(17-29-9-5-4-6-10-29)22-39(48)33-19-31(36-25-42-14-15-44-36)20-34(21-33)41(49)46-16-8-12-37(46)40-45-28(3)26-50-40/h4-6,9-10,14-15,18-21,23-27,32,37-38,47H,7-8,11-13,16-17,22H2,1-3H3/t32-,37-,38-/m1/s1
• InChIKey: NVTPOJHJZYFMRJ-SMQQDBPSSA-N
• XLogP: 8.22
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.91
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one?

The IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one (CID 59570846) is (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one.

What is the SMILES notation for (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one?

The canonical SMILES for (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)CCCc3cncc(C(C)C)c3)cc(-c3cnccn3)c2)n1.

What is the InChIKey of (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one?

The InChIKey is NVTPOJHJZYFMRJ-SMQQDBPSSA-N. The full InChI is InChI=1S/C41H45N5O3S/c1-27(2)35-18-30(23-43-24-35)11-7-13-38(47)32(17-29-9-5-4-6-10-29)22-39(48)33-19-31(36-25-42-14-15-44-36)20-34(21-33)41(49)46-16-8-12-37(46)40-45-28(3)26-50-40/h4-6,9-10,14-15,18-21,23-27,32,37-38,47H,7-8,11-13,16-17,22H2,1-3H3/t32-,37-,38-/m1/s1.

What are the key properties of (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one?

(3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one has a molecular weight of 687.91 g/mol, XLogP of 8.22, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-benzyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylphenyl]-7-(5-propan-2-yl-3-pyridinyl)heptan-1-one is sourced from PubChem (CID 59570846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).