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

C47H63N7O6S — CID 42626175

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

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 42626175) has the molecular formula C47H63N7O6S and a molecular weight of 854.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 42626175
• Molecular Formula: C47H63N7O6S
• Molecular Weight: 854.13 g/mol
• Exact Mass: 853.46
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(C(C)C)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C47H63N7O6S/c1-30(2)43-50-35(29-61-43)28-53-23-24-54(45(53)59)40(47(6,7)8)42(57)49-34(25-31-15-11-10-12-16-31)27-38(55)37(51-41(56)39(46(3,4)5)52-44(58)60-9)26-32-18-20-33(21-19-32)36-17-13-14-22-48-36/h10-22,29-30,34,37-40,55H,23-28H2,1-9H3,(H,49,57)(H,51,56)(H,52,58)/t34-,37-,38-,39+,40+/m0/s1
• InChIKey: UOJJXYAOSIMWBX-SAQIKECMSA-N
• XLogP: 6.96
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.13
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 42626175) is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2csc(C(C)C)n2)C1=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is UOJJXYAOSIMWBX-SAQIKECMSA-N. The full InChI is InChI=1S/C47H63N7O6S/c1-30(2)43-50-35(29-61-43)28-53-23-24-54(45(53)59)40(47(6,7)8)42(57)49-34(25-31-15-11-10-12-16-31)27-38(55)37(51-41(56)39(46(3,4)5)52-44(58)60-9)26-32-18-20-33(21-19-32)36-17-13-14-22-48-36/h10-22,29-30,34,37-40,55H,23-28H2,1-9H3,(H,49,57)(H,51,56)(H,52,58)/t34-,37-,38-,39+,40+/m0/s1.

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

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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 854.13 g/mol, XLogP of 6.96, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-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 42626175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).