methyl (3S)-3-[4-[4-(8-bromooctoxy)naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

C45H57BrN4O7 — CID 142583294

About methyl (3S)-3-[4-[4-(8-bromooctoxy)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-(8-bromooctoxy)naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 142583294) has the molecular formula C45H57BrN4O7 and a molecular weight of 845.88 g/mol. Its IUPAC name is methyl (3S)-3-[4-[4-(8-bromooctoxy)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-(8-bromooctoxy)naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• PubChem CID: 142583294
• Molecular Formula: C45H57BrN4O7
• Molecular Weight: 845.88 g/mol
• Exact Mass: 844.34
• IUPAC Name: methyl (3S)-3-[4-[4-(8-bromooctoxy)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(OCCCCCCCCBr)c3ccccc23)cc1
• InChI: InChI=1S/C45H57BrN4O7/c1-32-24-26-47-40(29-32)50(44(54)57-45(2,3)4)27-14-17-41(51)48-31-42(52)49-38(30-43(53)55-5)34-20-18-33(19-21-34)35-22-23-39(37-16-11-10-15-36(35)37)56-28-13-9-7-6-8-12-25-46/h10-11,15-16,18-24,26,29,38H,6-9,12-14,17,25,27-28,30-31H2,1-5H3,(H,48,51)(H,49,52)/t38-/m0/s1
• InChIKey: DIVCTFYAMCWCPJ-LHEWISCISA-N
• XLogP: 9.38
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.88
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[4-(8-bromooctoxy)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-(8-bromooctoxy)naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (CID 142583294) is methyl (3S)-3-[4-[4-(8-bromooctoxy)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-(8-bromooctoxy)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-(8-bromooctoxy)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(OCCCCCCCCBr)c3ccccc23)cc1.

What is the InChIKey of methyl (3S)-3-[4-[4-(8-bromooctoxy)naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The InChIKey is DIVCTFYAMCWCPJ-LHEWISCISA-N. The full InChI is InChI=1S/C45H57BrN4O7/c1-32-24-26-47-40(29-32)50(44(54)57-45(2,3)4)27-14-17-41(51)48-31-42(52)49-38(30-43(53)55-5)34-20-18-33(19-21-34)35-22-23-39(37-16-11-10-15-36(35)37)56-28-13-9-7-6-8-12-25-46/h10-11,15-16,18-24,26,29,38H,6-9,12-14,17,25,27-28,30-31H2,1-5H3,(H,48,51)(H,49,52)/t38-/m0/s1.

What are the key properties of methyl (3S)-3-[4-[4-(8-bromooctoxy)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-(8-bromooctoxy)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 845.88 g/mol, XLogP of 9.38, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[4-(8-bromooctoxy)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 142583294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).