methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate

C29H37IN2O8 — CID 159944938

About methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate

methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate (PubChem CID 159944938) has the molecular formula C29H37IN2O8 and a molecular weight of 668.53 g/mol. Its IUPAC name is methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate
• PubChem CID: 159944938
• Molecular Formula: C29H37IN2O8
• Molecular Weight: 668.53 g/mol
• Exact Mass: 668.16
• IUPAC Name: methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate
• SMILES: COC(=O)[C@H](C)CC(=O)[C@H](c1ccc(OCCNC(=O)OC(C)(C)C)c(I)c1)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H37IN2O8/c1-19(26(34)37-6)16-23(33)25(32(5)28(36)39-18-20-10-8-7-9-11-20)21-12-13-24(22(30)17-21)38-15-14-31-27(35)40-29(2,3)4/h7-13,17,19,25H,14-16,18H2,1-6H3,(H,31,35)/t19-,25+/m1/s1
• InChIKey: QFWDKZUXRQDIBV-CLOONOSVSA-N
• XLogP: 5.27
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate?

The IUPAC name of methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate (CID 159944938) is methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate.

What is the SMILES notation for methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate?

The canonical SMILES for methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate is COC(=O)[C@H](C)CC(=O)[C@H](c1ccc(OCCNC(=O)OC(C)(C)C)c(I)c1)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate?

The InChIKey is QFWDKZUXRQDIBV-CLOONOSVSA-N. The full InChI is InChI=1S/C29H37IN2O8/c1-19(26(34)37-6)16-23(33)25(32(5)28(36)39-18-20-10-8-7-9-11-20)21-12-13-24(22(30)17-21)38-15-14-31-27(35)40-29(2,3)4/h7-13,17,19,25H,14-16,18H2,1-6H3,(H,31,35)/t19-,25+/m1/s1.

What are the key properties of methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate?

methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate has a molecular weight of 668.53 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate is sourced from PubChem (CID 159944938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).