[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C37H51N5O7S — CID 67406667

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

[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67406667) has the molecular formula C37H51N5O7S and a molecular weight of 709.91 g/mol. Its IUPAC name is [(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-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,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67406667
• Molecular Formula: C37H51N5O7S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.35
• IUPAC Name: [(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C
• InChI: InChI=1S/C37H51N5O7S/c1-36(2,3)31(41-35(46)47)33(44)39-27(21-25-16-18-26(19-17-25)28-15-11-12-20-38-28)23-30(43)29(22-24-13-9-8-10-14-24)40-34(45)32(37(4,5)6)42-50(7,48)49/h8-20,27,29-32,41-43H,21-23H2,1-7H3,(H,39,44)(H,40,45)(H,46,47)/t27-,29-,30?,31+,32+/m0/s1
• InChIKey: CHTHBPAGPOEXTJ-GRZUFBQGSA-N
• XLogP: 3.90
• TPSA: 186.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-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,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 67406667) is [(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-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,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-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,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C.

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

The InChIKey is CHTHBPAGPOEXTJ-GRZUFBQGSA-N. The full InChI is InChI=1S/C37H51N5O7S/c1-36(2,3)31(41-35(46)47)33(44)39-27(21-25-16-18-26(19-17-25)28-15-11-12-20-38-28)23-30(43)29(22-24-13-9-8-10-14-24)40-34(45)32(37(4,5)6)42-50(7,48)49/h8-20,27,29-32,41-43H,21-23H2,1-7H3,(H,39,44)(H,40,45)(H,46,47)/t27-,29-,30?,31+,32+/m0/s1.

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

[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-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 709.91 g/mol, XLogP of 3.90, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-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 67406667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).