methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C45H59N7O6S — CID 42625713

About methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 42625713) has the molecular formula C45H59N7O6S and a molecular weight of 826.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 42625713
• Molecular Formula: C45H59N7O6S
• Molecular Weight: 826.08 g/mol
• Exact Mass: 825.42
• IUPAC Name: methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(C)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C45H59N7O6S/c1-29-47-34(28-59-29)27-51-22-23-52(43(51)57)39(45(5,6)7)41(55)49-36(25-30-14-10-9-11-15-30)37(53)26-33(48-40(54)38(44(2,3)4)50-42(56)58-8)24-31-17-19-32(20-18-31)35-16-12-13-21-46-35/h9-21,28,33,36-39,53H,22-27H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)/t33-,36+,37+,38-,39-/m1/s1
• InChIKey: MHKZUBDLGHUMSA-JFEHTHFGSA-N
• XLogP: 6.14
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.08
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 42625713) is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(C)n2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MHKZUBDLGHUMSA-JFEHTHFGSA-N. The full InChI is InChI=1S/C45H59N7O6S/c1-29-47-34(28-59-29)27-51-22-23-52(43(51)57)39(45(5,6)7)41(55)49-36(25-30-14-10-9-11-15-30)37(53)26-33(48-40(54)38(44(2,3)4)50-42(56)58-8)24-31-17-19-32(20-18-31)35-16-12-13-21-46-35/h9-21,28,33,36-39,53H,22-27H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)/t33-,36+,37+,38-,39-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 826.08 g/mol, XLogP of 6.14, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 42625713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).