methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate

C28H39N3O6S — CID 135279510

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate (PubChem CID 135279510) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
• PubChem CID: 135279510
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.26
• IUPAC Name: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(Oc2ccnc3c2ccn3COCCS(C)(C)C)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39N3O6S/c1-28(2,3)37-27(33)30-23(26(32)34-4)18-20-8-10-21(11-9-20)36-24-12-14-29-25-22(24)13-15-31(25)19-35-16-17-38(5,6)7/h8-15,23H,16-19H2,1-7H3,(H,30,33)/t23-/m1/s1
• InChIKey: VSPOGNXCTGDRGV-HSZRJFAPSA-N
• XLogP: 5.11
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?

The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate (CID 135279510) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate.

What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?

The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate is COC(=O)[C@@H](Cc1ccc(Oc2ccnc3c2ccn3COCCS(C)(C)C)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?

The InChIKey is VSPOGNXCTGDRGV-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-28(2,3)37-27(33)30-23(26(32)34-4)18-20-8-10-21(11-9-20)36-24-12-14-29-25-22(24)13-15-31(25)19-35-16-17-38(5,6)7/h8-15,23H,16-19H2,1-7H3,(H,30,33)/t23-/m1/s1.

What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate has a molecular weight of 545.70 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate is sourced from PubChem (CID 135279510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).