(2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide

C51H57N7O5 — CID 68687164

About (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 68687164) has the molecular formula C51H57N7O5 and a molecular weight of 848.06 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
• PubChem CID: 68687164
• Molecular Formula: C51H57N7O5
• Molecular Weight: 848.06 g/mol
• Exact Mass: 847.44
• IUPAC Name: (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)COc1c(C)cccc1C)N1CCN(Cc2ccnc3ccccc23)C1=O
• InChI: InChI=1S/C51H57N7O5/c1-5-35(2)48(58-29-28-56(51(58)62)32-41-25-27-53-44-20-10-9-18-42(41)44)50(61)54-45(30-38-16-7-6-8-17-38)46(59)33-57(55-47(60)34-63-49-36(3)14-13-15-37(49)4)31-39-21-23-40(24-22-39)43-19-11-12-26-52-43/h6-27,35,45-46,48,59H,5,28-34H2,1-4H3,(H,54,61)(H,55,60)/t35-,45-,46+,48-/m0/s1
• InChIKey: COYGFTQEQYJASL-KCXBXRLVSA-N
• XLogP: 7.27
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.06
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (CID 68687164) is (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)COc1c(C)cccc1C)N1CCN(Cc2ccnc3ccccc23)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The InChIKey is COYGFTQEQYJASL-KCXBXRLVSA-N. The full InChI is InChI=1S/C51H57N7O5/c1-5-35(2)48(58-29-28-56(51(58)62)32-41-25-27-53-44-20-10-9-18-42(41)44)50(61)54-45(30-38-16-7-6-8-17-38)46(59)33-57(55-47(60)34-63-49-36(3)14-13-15-37(49)4)31-39-21-23-40(24-22-39)43-19-11-12-26-52-43/h6-27,35,45-46,48,59H,5,28-34H2,1-4H3,(H,54,61)(H,55,60)/t35-,45-,46+,48-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 848.06 g/mol, XLogP of 7.27, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 68687164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).