methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

C47H63N5O11 — CID 155331073

About methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 155331073) has the molecular formula C47H63N5O11 and a molecular weight of 874.04 g/mol. Its IUPAC name is methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• PubChem CID: 155331073
• Molecular Formula: C47H63N5O11
• Molecular Weight: 874.04 g/mol
• Exact Mass: 873.45
• IUPAC Name: methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN)c3ccccc23)cc1
• InChI: InChI=1S/C47H63N5O11/c1-34-18-20-49-42(31-34)52(46(56)63-47(2,3)4)21-8-11-43(53)50-33-44(54)51-40(32-45(55)57-5)36-14-12-35(13-15-36)37-16-17-41(39-10-7-6-9-38(37)39)62-30-29-61-28-27-60-26-25-59-24-23-58-22-19-48/h6-7,9-10,12-18,20,31,40H,8,11,19,21-30,32-33,48H2,1-5H3,(H,50,53)(H,51,54)/t40-/m0/s1
• InChIKey: RLMAURHAJDAWOV-FAIXQHPJSA-N
• XLogP: 5.67
• TPSA: 199.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.04
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The IUPAC name of methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (CID 155331073) is methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

What is the SMILES notation for methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The canonical SMILES for methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN)c3ccccc23)cc1.

What is the InChIKey of methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The InChIKey is RLMAURHAJDAWOV-FAIXQHPJSA-N. The full InChI is InChI=1S/C47H63N5O11/c1-34-18-20-49-42(31-34)52(46(56)63-47(2,3)4)21-8-11-43(53)50-33-44(54)51-40(32-45(55)57-5)36-14-12-35(13-15-36)37-16-17-41(39-10-7-6-9-38(37)39)62-30-29-61-28-27-60-26-25-59-24-23-58-22-19-48/h6-7,9-10,12-18,20,31,40H,8,11,19,21-30,32-33,48H2,1-5H3,(H,50,53)(H,51,54)/t40-/m0/s1.

What are the key properties of methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 874.04 g/mol, XLogP of 5.67, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 155331073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).