(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate

C119H163BI2N12O30 — CID 160755407

About (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate

(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 160755407) has the molecular formula C119H163BI2N12O30 and a molecular weight of 2506.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate
• PubChem CID: 160755407
• Molecular Formula: C119H163BI2N12O30
• Molecular Weight: 2506.29 g/mol
• Exact Mass: 2504.98
• IUPAC Name: (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate
• SMILES: CN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1.COC(=O)[C@@H](N)C(OC)c1ccc(OC)c(C)c1.COC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](C)NC(=O)[C@H](c1ccc(C)cc1)N(C)C(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)[C@H](C)NC(=O)[C@H](c1ccc(OC)c(I)c1)N(C)C(=O)OC(C)(C)C.COc1ccc([C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)OC(C)(C)C)cc1I
• InChI: InChI=1S/C35H49BIN3O10.C29H39N3O6.C24H31N3O4.C18H25IN2O6.C13H19NO4/c1-20(38-30(42)28(40(9)32(44)48-33(2,3)4)22-14-16-27(46-11)24(37)19-22)29(41)39-25(31(43)47-12)18-21-13-15-26(45-10)23(17-21)36-49-34(5,6)35(7,8)50-36;1-18-9-13-21(14-10-18)17-23(27(35)37-8)31-25(33)20(3)30-26(34)24(22-15-11-19(2)12-16-22)32(7)28(36)38-29(4,5)6;1-15-6-10-18(11-7-15)14-20(24(30)31-5)27-22(28)17(3)26-23(29)21(25-4)19-12-8-16(2)9-13-19;1-10(16(23)24)20-15(22)14(21(5)17(25)27-18(2,3)4)11-7-8-13(26-6)12(19)9-11;1-8-7-9(5-6-10(8)16-2)12(17-3)11(14)13(15)18-4/h13-17,19-20,25,28H,18H2,1-12H3,(H,38,42)(H,39,41);9-16,20,23-24H,17H2,1-8H3,(H,30,34)(H,31,33);6-13,17,20-21,25H,14H2,1-5H3,(H,26,29)(H,27,28);7-10,14H,1-6H3,(H,20,22)(H,23,24);5-7,11-12H,14H2,1-4H3/t20-,25-,28-;20-,23-,24-;17-,20-,21-;10-,14-;11-,12?/m00000/s1
• InChIKey: RXJAKRZVQNQBFE-OYZXQBOYSA-N
• XLogP: 13.50
• TPSA: 537.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 41
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.29
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate (CID 160755407) is (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate.

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

The canonical SMILES for (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate is CN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1.COC(=O)[C@@H](N)C(OC)c1ccc(OC)c(C)c1.COC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](C)NC(=O)[C@H](c1ccc(C)cc1)N(C)C(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)[C@H](C)NC(=O)[C@H](c1ccc(OC)c(I)c1)N(C)C(=O)OC(C)(C)C.COc1ccc([C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)OC(C)(C)C)cc1I.

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

The InChIKey is RXJAKRZVQNQBFE-OYZXQBOYSA-N. The full InChI is InChI=1S/C35H49BIN3O10.C29H39N3O6.C24H31N3O4.C18H25IN2O6.C13H19NO4/c1-20(38-30(42)28(40(9)32(44)48-33(2,3)4)22-14-16-27(46-11)24(37)19-22)29(41)39-25(31(43)47-12)18-21-13-15-26(45-10)23(17-21)36-49-34(5,6)35(7,8)50-36;1-18-9-13-21(14-10-18)17-23(27(35)37-8)31-25(33)20(3)30-26(34)24(22-15-11-19(2)12-16-22)32(7)28(36)38-29(4,5)6;1-15-6-10-18(11-7-15)14-20(24(30)31-5)27-22(28)17(3)26-23(29)21(25-4)19-12-8-16(2)9-13-19;1-10(16(23)24)20-15(22)14(21(5)17(25)27-18(2,3)4)11-7-8-13(26-6)12(19)9-11;1-8-7-9(5-6-10(8)16-2)12(17-3)11(14)13(15)18-4/h13-17,19-20,25,28H,18H2,1-12H3,(H,38,42)(H,39,41);9-16,20,23-24H,17H2,1-8H3,(H,30,34)(H,31,33);6-13,17,20-21,25H,14H2,1-5H3,(H,26,29)(H,27,28);7-10,14H,1-6H3,(H,20,22)(H,23,24);5-7,11-12H,14H2,1-4H3/t20-,25-,28-;20-,23-,24-;17-,20-,21-;10-,14-;11-,12?/m00000/s1.

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

(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 2506.29 g/mol, XLogP of 13.50, 41 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid;methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-(methylamino)-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate;methyl (2S)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 160755407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).