methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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

C52H77N5O13 — CID 158591127

About methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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-aminoacetyl)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 158591127) has the molecular formula C52H77N5O13 and a molecular weight of 980.21 g/mol. Its IUPAC name is methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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-aminoacetyl)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: 158591127
• Molecular Formula: C52H77N5O13
• Molecular Weight: 980.21 g/mol
• Exact Mass: 979.55
• IUPAC Name: methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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)CN)C(C)(C)C
• InChI: InChI=1S/C52H77N5O13/c1-51(2,3)42(34-46(59)64-8)49(61)56-57(36-39-17-19-40(20-18-39)43-16-12-13-21-54-43)37-45(70-47(60)35-53)41(32-38-14-10-9-11-15-38)33-44(58)48(52(4,5)6)55-50(62)69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-63-7/h9-21,41-42,45,48H,22-37,53H2,1-8H3,(H,55,62)(H,56,61)/t41-,42?,45+,48-/m1/s1
• InChIKey: CFWICCRBJBGHGU-CZVQWPCDSA-N
• XLogP: 5.35
• TPSA: 225.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.21
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-aminoacetyl)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-aminoacetyl)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 158591127) is methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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-aminoacetyl)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-aminoacetyl)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)CN)C(C)(C)C.

What is the InChIKey of methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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 CFWICCRBJBGHGU-CZVQWPCDSA-N. The full InChI is InChI=1S/C52H77N5O13/c1-51(2,3)42(34-46(59)64-8)49(61)56-57(36-39-17-19-40(20-18-39)43-16-12-13-21-54-43)37-45(70-47(60)35-53)41(32-38-14-10-9-11-15-38)33-44(58)48(52(4,5)6)55-50(62)69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-63-7/h9-21,41-42,45,48H,22-37,53H2,1-8H3,(H,55,62)(H,56,61)/t41-,42?,45+,48-/m1/s1.

What are the key properties of methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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-aminoacetyl)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 980.21 g/mol, XLogP of 5.35, 33 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[[(2R,3R,6S)-2-(2-aminoacetyl)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 158591127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).