methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate

C61H86N6O14 — CID 159370776

About methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate

methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate (PubChem CID 159370776) has the molecular formula C61H86N6O14 and a molecular weight of 1127.39 g/mol. Its IUPAC name is methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
• PubChem CID: 159370776
• Molecular Formula: C61H86N6O14
• Molecular Weight: 1127.39 g/mol
• Exact Mass: 1126.62
• IUPAC Name: methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
• SMILES: COCCOCCOCCOCCOCCOC(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(CC(=O)OC)C(C)(C)C)OC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C61H86N6O14/c1-60(2,3)49(40-54(69)75-8)57(71)66-67(42-46-22-24-47(25-23-46)51-21-15-16-26-63-51)43-53(81-55(70)41-64-58(72)50(62)38-45-19-13-10-14-20-45)48(37-44-17-11-9-12-18-44)39-52(68)56(61(4,5)6)65-59(73)80-36-35-79-34-33-78-32-31-77-30-29-76-28-27-74-7/h9-26,48-50,53,56H,27-43,62H2,1-8H3,(H,64,72)(H,65,73)(H,66,71)/t48-,49?,50+,53+,56-/m1/s1
• InChIKey: CQVSEMDYHCQTRG-UOQLZQCLSA-N
• XLogP: 6.08
• TPSA: 254.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.39
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

The IUPAC name of methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate (CID 159370776) is methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

The canonical SMILES for methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate is COCCOCCOCCOCCOCCOC(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(CC(=O)OC)C(C)(C)C)OC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

The InChIKey is CQVSEMDYHCQTRG-UOQLZQCLSA-N. The full InChI is InChI=1S/C61H86N6O14/c1-60(2,3)49(40-54(69)75-8)57(71)66-67(42-46-22-24-47(25-23-46)51-21-15-16-26-63-51)43-53(81-55(70)41-64-58(72)50(62)38-45-19-13-10-14-20-45)48(37-44-17-11-9-12-18-44)39-52(68)56(61(4,5)6)65-59(73)80-36-35-79-34-33-78-32-31-77-30-29-76-28-27-74-7/h9-26,48-50,53,56H,27-43,62H2,1-8H3,(H,64,72)(H,65,73)(H,66,71)/t48-,49?,50+,53+,56-/m1/s1.

What are the key properties of methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate has a molecular weight of 1127.39 g/mol, XLogP of 6.08, 37 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[[(2R,3R,6S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxy-3-benzyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-7,7-dimethyl-5-oxooctyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159370776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).