[(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C46H61N7O6S — CID 68793944

About [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68793944) has the molecular formula C46H61N7O6S and a molecular weight of 840.10 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68793944
• Molecular Formula: C46H61N7O6S
• Molecular Weight: 840.10 g/mol
• Exact Mass: 839.44
• IUPAC Name: [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)c1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@H](Cc3ccc(-c4ccccn4)cc3)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)C(C)(C)C)C2=O)cs1
• InChI: InChI=1S/C46H61N7O6S/c1-29(2)42-49-34(28-60-42)27-52-22-23-53(44(52)59)39(46(6,7)8)41(56)50-36(25-30-14-10-9-11-15-30)37(54)26-33(48-40(55)38(45(3,4)5)51-43(57)58)24-31-17-19-32(20-18-31)35-16-12-13-21-47-35/h9-21,28-29,33,36-39,51,54H,22-27H2,1-8H3,(H,48,55)(H,50,56)(H,57,58)/t33-,36-,37-,38+,39+/m0/s1
• InChIKey: IMPLMODNAZQNIF-WSSOJRPDSA-N
• XLogP: 6.87
• TPSA: 177.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.10
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68793944) is [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)c1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@H](Cc3ccc(-c4ccccn4)cc3)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)C(C)(C)C)C2=O)cs1.

What is the InChIKey of [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is IMPLMODNAZQNIF-WSSOJRPDSA-N. The full InChI is InChI=1S/C46H61N7O6S/c1-29(2)42-49-34(28-60-42)27-52-22-23-53(44(52)59)39(46(6,7)8)41(56)50-36(25-30-14-10-9-11-15-30)37(54)26-33(48-40(55)38(45(3,4)5)51-43(57)58)24-31-17-19-32(20-18-31)35-16-12-13-21-47-35/h9-21,28-29,33,36-39,51,54H,22-27H2,1-8H3,(H,48,55)(H,50,56)(H,57,58)/t33-,36-,37-,38+,39+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 840.10 g/mol, XLogP of 6.87, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68793944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).