methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate

C49H60N8O6S — CID 42626027

About methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate

methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate (PubChem CID 42626027) has the molecular formula C49H60N8O6S and a molecular weight of 889.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate
• PubChem CID: 42626027
• Molecular Formula: C49H60N8O6S
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.44
• IUPAC Name: methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]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(-c3cccnc3)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C49H60N8O6S/c1-48(2,3)41(55-46(61)63-7)43(59)52-36(26-33-18-20-34(21-19-33)38-17-11-12-23-51-38)28-40(58)39(27-32-14-9-8-10-15-32)54-44(60)42(49(4,5)6)57-25-24-56(47(57)62)30-37-31-64-45(53-37)35-16-13-22-50-29-35/h8-23,29,31,36,39-42,58H,24-28,30H2,1-7H3,(H,52,59)(H,54,60)(H,55,61)/t36-,39+,40+,41-,42-/m1/s1
• InChIKey: OUEQHWLDGRQXNT-XJBFEBQASA-N
• XLogP: 6.90
• TPSA: 178.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate (CID 42626027) is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]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(-c3cccnc3)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-[2-oxo-3-[(2-pyridin-3-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]carbamate?

The InChIKey is OUEQHWLDGRQXNT-XJBFEBQASA-N. The full InChI is InChI=1S/C49H60N8O6S/c1-48(2,3)41(55-46(61)63-7)43(59)52-36(26-33-18-20-34(21-19-33)38-17-11-12-23-51-38)28-40(58)39(27-32-14-9-8-10-15-32)54-44(60)42(49(4,5)6)57-25-24-56(47(57)62)30-37-31-64-45(53-37)35-16-13-22-50-29-35/h8-23,29,31,36,39-42,58H,24-28,30H2,1-7H3,(H,52,59)(H,54,60)(H,55,61)/t36-,39+,40+,41-,42-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate?

methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-pyridin-3-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]carbamate has a molecular weight of 889.14 g/mol, XLogP of 6.90, 17 rotatable bonds, 4 hydrogen bond donors, and 10 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-[2-oxo-3-[(2-pyridin-3-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]carbamate is sourced from PubChem (CID 42626027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).