methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate

C35H41I2N3O9 — CID 101083338

About methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate

methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate (PubChem CID 101083338) has the molecular formula C35H41I2N3O9 and a molecular weight of 901.53 g/mol. Its IUPAC name is methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate
• PubChem CID: 101083338
• Molecular Formula: C35H41I2N3O9
• Molecular Weight: 901.53 g/mol
• Exact Mass: 901.09
• IUPAC Name: methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](CI)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccc(Oc2cc(I)ccc2OC)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H41I2N3O9/c1-35(2,3)49-34(44)40-27(18-22-9-14-25(15-10-22)48-30-19-23(37)11-16-29(30)46-5)32(42)38-26(17-21-7-12-24(45-4)13-8-21)31(41)39-28(20-36)33(43)47-6/h7-16,19,26-28H,17-18,20H2,1-6H3,(H,38,42)(H,39,41)(H,40,44)/t26-,27-,28-/m0/s1
• InChIKey: WFTCRNUZAWZDQG-KCHLEUMXSA-N
• XLogP: 5.36
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate (CID 101083338) is methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate is COC(=O)[C@H](CI)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccc(Oc2cc(I)ccc2OC)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?

The InChIKey is WFTCRNUZAWZDQG-KCHLEUMXSA-N. The full InChI is InChI=1S/C35H41I2N3O9/c1-35(2,3)49-34(44)40-27(18-22-9-14-25(15-10-22)48-30-19-23(37)11-16-29(30)46-5)32(42)38-26(17-21-7-12-24(45-4)13-8-21)31(41)39-28(20-36)33(43)47-6/h7-16,19,26-28H,17-18,20H2,1-6H3,(H,38,42)(H,39,41)(H,40,44)/t26-,27-,28-/m0/s1.

What are the key properties of methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate?

methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate has a molecular weight of 901.53 g/mol, XLogP of 5.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 101083338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).