methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C34H48BIN4O10 — CID 147764258

About methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 147764258) has the molecular formula C34H48BIN4O10 and a molecular weight of 810.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• PubChem CID: 147764258
• Molecular Formula: C34H48BIN4O10
• Molecular Weight: 810.49 g/mol
• Exact Mass: 810.25
• IUPAC Name: methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)[C@H](N)NC(=O)[C@H](c1ccc(OC)c(I)c1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H48BIN4O10/c1-32(2,3)48-31(44)40(8)26(20-13-15-25(46-10)22(36)18-20)28(41)39-27(37)29(42)38-23(30(43)47-11)17-19-12-14-24(45-9)21(16-19)35-49-33(4,5)34(6,7)50-35/h12-16,18,23,26-27H,17,37H2,1-11H3,(H,38,42)(H,39,41)/t23-,26-,27+/m0/s1
• InChIKey: HERJLWVBDNCGBL-MSLLRLGPSA-N
• XLogP: 2.82
• TPSA: 176.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 147764258) is methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)[C@H](N)NC(=O)[C@H](c1ccc(OC)c(I)c1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The InChIKey is HERJLWVBDNCGBL-MSLLRLGPSA-N. The full InChI is InChI=1S/C34H48BIN4O10/c1-32(2,3)48-31(44)40(8)26(20-13-15-25(46-10)22(36)18-20)28(41)39-27(37)29(42)38-23(30(43)47-11)17-19-12-14-24(45-9)21(16-19)35-49-33(4,5)34(6,7)50-35/h12-16,18,23,26-27H,17,37H2,1-11H3,(H,38,42)(H,39,41)/t23-,26-,27+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 810.49 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 147764258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).