methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate

C28H45N3O7S — CID 18031702

About methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18031702) has the molecular formula C28H45N3O7S and a molecular weight of 567.75 g/mol. Its IUPAC name is methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18031702
• Molecular Formula: C28H45N3O7S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.30
• IUPAC Name: methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
• SMILES: CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(O)c1
• InChI: InChI=1S/C28H45N3O7S/c1-7-8-9-10-11-16-31(26(35)22(15-17-39-6)30-27(36)38-28(2,3)4)24(20-13-12-14-21(32)18-20)25(34)29-19-23(33)37-5/h12-14,18,22,24,32H,7-11,15-17,19H2,1-6H3,(H,29,34)(H,30,36)
• InChIKey: PAZDSNMEGCPAGY-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (CID 18031702) is methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(O)c1.

What is the InChIKey of methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

The InChIKey is PAZDSNMEGCPAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7S/c1-7-8-9-10-11-16-31(26(35)22(15-17-39-6)30-27(36)38-28(2,3)4)24(20-13-12-14-21(32)18-20)25(34)29-19-23(33)37-5/h12-14,18,22,24,32H,7-11,15-17,19H2,1-6H3,(H,29,34)(H,30,36).

What are the key properties of methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 567.75 g/mol, XLogP of 4.17, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18031702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).