2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate

C40H49IN6O11 — CID 167509103

About 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate

2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate (PubChem CID 167509103) has the molecular formula C40H49IN6O11 and a molecular weight of 916.77 g/mol. Its IUPAC name is 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate
• PubChem CID: 167509103
• Molecular Formula: C40H49IN6O11
• Molecular Weight: 916.77 g/mol
• Exact Mass: 916.25
• IUPAC Name: 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate
• SMILES: COCCOCCOC[C@@H](CN(CC(=O)OCCI)C(=O)Cn1ccc2c(=O)[nH]c(NC(=O)OC(C)(C)C)nc21)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C40H49IN6O11/c1-40(2,3)58-39(52)45-37-43-35-31(36(50)44-37)13-15-46(35)22-33(48)47(23-34(49)56-16-14-41)21-26(24-55-20-19-54-18-17-53-4)42-38(51)57-25-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-13,15,26,32H,14,16-25H2,1-4H3,(H,42,51)(H2,43,44,45,50,52)/t26-/m1/s1
• InChIKey: DKMPUPVIQUXMNJ-AREMUKBSSA-N
• XLogP: 4.47
• TPSA: 201.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.77
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?

The IUPAC name of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate (CID 167509103) is 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate.

What is the SMILES notation for 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?

The canonical SMILES for 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate is COCCOCCOC[C@@H](CN(CC(=O)OCCI)C(=O)Cn1ccc2c(=O)[nH]c(NC(=O)OC(C)(C)C)nc21)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?

The InChIKey is DKMPUPVIQUXMNJ-AREMUKBSSA-N. The full InChI is InChI=1S/C40H49IN6O11/c1-40(2,3)58-39(52)45-37-43-35-31(36(50)44-37)13-15-46(35)22-33(48)47(23-34(49)56-16-14-41)21-26(24-55-20-19-54-18-17-53-4)42-38(51)57-25-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-13,15,26,32H,14,16-25H2,1-4H3,(H,42,51)(H2,43,44,45,50,52)/t26-/m1/s1.

What are the key properties of 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate?

2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate has a molecular weight of 916.77 g/mol, XLogP of 4.47, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate is sourced from PubChem (CID 167509103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).