methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate

C31H31I2N5O6 — CID 16735816

About methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate (PubChem CID 16735816) has the molecular formula C31H31I2N5O6 and a molecular weight of 823.43 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate
• PubChem CID: 16735816
• Molecular Formula: C31H31I2N5O6
• Molecular Weight: 823.43 g/mol
• Exact Mass: 823.04
• IUPAC Name: methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1
• InChI: InChI=1S/C31H31I2N5O6/c1-15-9-23-24(10-16(15)2)37-28(36-23)27-21(32)12-19(13-22(27)33)30(42)35-17(3)29(41)38-25(31(43)34-14-26(40)44-4)11-18-5-7-20(39)8-6-18/h5-10,12-13,17,25,39H,11,14H2,1-4H3,(H,34,43)(H,35,42)(H,36,37)(H,38,41)/t17-,25-/m0/s1
• InChIKey: JOXYTOLDUFXSKU-GKVSMKOHSA-N
• XLogP: 3.90
• TPSA: 162.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.43
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate (CID 16735816) is methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1.

What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate?

The InChIKey is JOXYTOLDUFXSKU-GKVSMKOHSA-N. The full InChI is InChI=1S/C31H31I2N5O6/c1-15-9-23-24(10-16(15)2)37-28(36-23)27-21(32)12-19(13-22(27)33)30(42)35-17(3)29(41)38-25(31(43)34-14-26(40)44-4)11-18-5-7-20(39)8-6-18/h5-10,12-13,17,25,39H,11,14H2,1-4H3,(H,34,43)(H,35,42)(H,36,37)(H,38,41)/t17-,25-/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate?

methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate has a molecular weight of 823.43 g/mol, XLogP of 3.90, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate is sourced from PubChem (CID 16735816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).