methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate

C38H33BrCl2I2N4O8 — CID 11679669

About methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate

methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate (PubChem CID 11679669) has the molecular formula C38H33BrCl2I2N4O8 and a molecular weight of 1078.32 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate
• PubChem CID: 11679669
• Molecular Formula: C38H33BrCl2I2N4O8
• Molecular Weight: 1078.32 g/mol
• Exact Mass: 1075.89
• IUPAC Name: methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate
• SMILES: COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)OCc1ccccc1)c1cc(Cl)c(OC)c(Cl)c1)c1cc(I)c(OC)c(I)c1
• InChI: InChI=1S/C38H33BrCl2I2N4O8/c1-52-33-25(40)12-20(13-26(33)41)30(36(49)47-31(37(50)54-3)21-14-27(42)34(53-2)28(43)15-21)46-35(48)29(45-38(51)55-18-19-8-5-4-6-9-19)16-22-17-44-32-23(22)10-7-11-24(32)39/h4-15,17,29-31,44H,16,18H2,1-3H3,(H,45,51)(H,46,48)(H,47,49)/t29-,30-,31-/m1/s1
• InChIKey: ORVPTEBNOMDLAB-JFHPUIQFSA-N
• XLogP: 8.19
• TPSA: 157.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.32
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate?

The IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate (CID 11679669) is methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate?

The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate is COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)OCc1ccccc1)c1cc(Cl)c(OC)c(Cl)c1)c1cc(I)c(OC)c(I)c1.

What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate?

The InChIKey is ORVPTEBNOMDLAB-JFHPUIQFSA-N. The full InChI is InChI=1S/C38H33BrCl2I2N4O8/c1-52-33-25(40)12-20(13-26(33)41)30(36(49)47-31(37(50)54-3)21-14-27(42)34(53-2)28(43)15-21)46-35(48)29(45-38(51)55-18-19-8-5-4-6-9-19)16-22-17-44-32-23(22)10-7-11-24(32)39/h4-15,17,29-31,44H,16,18H2,1-3H3,(H,45,51)(H,46,48)(H,47,49)/t29-,30-,31-/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate?

methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate has a molecular weight of 1078.32 g/mol, XLogP of 8.19, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate is sourced from PubChem (CID 11679669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).