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

C46H61N7O6S — CID 91114023

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

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91114023) has the molecular formula C46H61N7O6S and a molecular weight of 840.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91114023
• Molecular Formula: C46H61N7O6S
• Molecular Weight: 840.10 g/mol
• Exact Mass: 839.44
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(C)cn2)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C1CNC(=O)N1Cc1csc(C)n1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C46H61N7O6S/c1-28-15-20-35(47-24-28)32-18-16-31(17-19-32)22-36(51-42(56)40(46(6,7)8)52-44(58)59-9)38(54)23-33(21-30-13-11-10-12-14-30)50-41(55)39(45(3,4)5)37-25-48-43(57)53(37)26-34-27-60-29(2)49-34/h10-20,24,27,33,36-40,54H,21-23,25-26H2,1-9H3,(H,48,57)(H,50,55)(H,51,56)(H,52,58)/t33-,36-,37?,38-,39-,40+/m0/s1
• InChIKey: XKMJTVYNWFVPCV-ZIGGCDCFSA-N
• XLogP: 6.35
• TPSA: 174.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.10
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91114023) is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(C)cn2)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C1CNC(=O)N1Cc1csc(C)n1)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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XKMJTVYNWFVPCV-ZIGGCDCFSA-N. The full InChI is InChI=1S/C46H61N7O6S/c1-28-15-20-35(47-24-28)32-18-16-31(17-19-32)22-36(51-42(56)40(46(6,7)8)52-44(58)59-9)38(54)23-33(21-30-13-11-10-12-14-30)50-41(55)39(45(3,4)5)37-25-48-43(57)53(37)26-34-27-60-29(2)49-34/h10-20,24,27,33,36-40,54H,21-23,25-26H2,1-9H3,(H,48,57)(H,50,55)(H,51,56)(H,52,58)/t33-,36-,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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 840.10 g/mol, XLogP of 6.35, 16 rotatable bonds, 5 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-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-4-yl]butanoyl]amino]-3-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91114023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).