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

C44H59N7O6S — CID 68514638

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

methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 68514638) has the molecular formula C44H59N7O6S and a molecular weight of 814.07 g/mol. Its IUPAC name is methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-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-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 68514638
• Molecular Formula: C44H59N7O6S
• Molecular Weight: 814.07 g/mol
• Exact Mass: 813.42
• IUPAC Name: methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)N(C)Cc1csc(C)n1)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C
• InChI: InChI=1S/C44H59N7O6S/c1-9-28(2)38(49-42(55)51(7)26-34-27-58-29(3)46-34)40(53)48-36(24-30-15-11-10-12-16-30)37(52)25-33(47-41(54)39(44(4,5)6)50-43(56)57-8)23-31-18-20-32(21-19-31)35-17-13-14-22-45-35/h10-22,27-28,33,36-39,52H,9,23-26H2,1-8H3,(H,47,54)(H,48,53)(H,49,55)(H,50,56)
• InChIKey: PCYUHOMQKREBJX-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 174.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.07
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-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-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 68514638) is methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-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-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-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-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)C(NC(=O)N(C)Cc1csc(C)n1)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C.

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

The InChIKey is PCYUHOMQKREBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N7O6S/c1-9-28(2)38(49-42(55)51(7)26-34-27-58-29(3)46-34)40(53)48-36(24-30-15-11-10-12-16-30)37(52)25-33(47-41(54)39(44(4,5)6)50-43(56)57-8)23-31-18-20-32(21-19-31)35-17-13-14-22-45-35/h10-22,27-28,33,36-39,52H,9,23-26H2,1-8H3,(H,47,54)(H,48,53)(H,49,55)(H,50,56).

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

methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 814.07 g/mol, XLogP of 6.05, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68514638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).