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

C37H50N4O6 — CID 76900954

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

methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 76900954) has the molecular formula C37H50N4O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]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-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76900954
• Molecular Formula: C37H50N4O6
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.37
• IUPAC Name: methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-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](O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C37H50N4O6/c1-36(2,3)31(41-35(46)47-7)33(44)39-27(21-25-16-18-26(19-17-25)28-15-11-12-20-38-28)23-30(42)29(22-24-13-9-8-10-14-24)40-34(45)32(43)37(4,5)6/h8-20,27,29-32,42-43H,21-23H2,1-7H3,(H,39,44)(H,40,45)(H,41,46)/t27-,29-,30-,31+,32+/m0/s1
• InChIKey: MERIMKNPHJRHHD-LYTRPQFFSA-N
• XLogP: 4.43
• TPSA: 149.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]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-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 76900954) is methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]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-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]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-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-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](O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is MERIMKNPHJRHHD-LYTRPQFFSA-N. The full InChI is InChI=1S/C37H50N4O6/c1-36(2,3)31(41-35(46)47-7)33(44)39-27(21-25-16-18-26(19-17-25)28-15-11-12-20-38-28)23-30(42)29(22-24-13-9-8-10-14-24)40-34(45)32(43)37(4,5)6/h8-20,27,29-32,42-43H,21-23H2,1-7H3,(H,39,44)(H,40,45)(H,41,46)/t27-,29-,30-,31+,32+/m0/s1.

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

methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]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 646.83 g/mol, XLogP of 4.43, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]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 76900954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).