3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine

C46H67Cl2N5O13S2 — CID 170645538

About 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine

3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine (PubChem CID 170645538) has the molecular formula C46H67Cl2N5O13S2 and a molecular weight of 1033.10 g/mol. Its IUPAC name is 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine
• PubChem CID: 170645538
• Molecular Formula: C46H67Cl2N5O13S2
• Molecular Weight: 1033.10 g/mol
• Exact Mass: 1031.36
• IUPAC Name: 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine
• SMILES: COCC(C)(S)OCC(C)(C)OCCN(N)/C=C(\N)COCCOCCOCc1cc(OC)c(-c2ccc(CC(NC=O)C(=O)O)cc2)c(OC)c1.O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC1
• InChI: InChI=1S/C36H56N4O11S.C10H11Cl2NO2S/c1-35(2,23-51-36(3,52)24-44-4)50-12-11-40(38)20-29(37)22-49-16-14-47-13-15-48-21-27-18-31(45-5)33(32(19-27)46-6)28-9-7-26(8-10-28)17-30(34(42)43)39-25-41;11-8-5-9(12)7-10(6-8)16(14,15)13-3-1-2-4-13/h7-10,18-20,25,30,52H,11-17,21-24,37-38H2,1-6H3,(H,39,41)(H,42,43);5-7H,1-4H2/b29-20-
• InChIKey: CWMPJPVHCPQQRF-XVSWSKOJSA-N
• XLogP: 5.52
• TPSA: 232.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.10
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine?

The IUPAC name of 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine (CID 170645538) is 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine.

What is the SMILES notation for 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine?

The canonical SMILES for 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine is COCC(C)(S)OCC(C)(C)OCCN(N)/C=C(\N)COCCOCCOCc1cc(OC)c(-c2ccc(CC(NC=O)C(=O)O)cc2)c(OC)c1.O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC1.

What is the InChIKey of 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine?

The InChIKey is CWMPJPVHCPQQRF-XVSWSKOJSA-N. The full InChI is InChI=1S/C36H56N4O11S.C10H11Cl2NO2S/c1-35(2,23-51-36(3,52)24-44-4)50-12-11-40(38)20-29(37)22-49-16-14-47-13-15-48-21-27-18-31(45-5)33(32(19-27)46-6)28-9-7-26(8-10-28)17-30(34(42)43)39-25-41;11-8-5-9(12)7-10(6-8)16(14,15)13-3-1-2-4-13/h7-10,18-20,25,30,52H,11-17,21-24,37-38H2,1-6H3,(H,39,41)(H,42,43);5-7H,1-4H2/b29-20-;.

What are the key properties of 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine?

3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine has a molecular weight of 1033.10 g/mol, XLogP of 5.52, 30 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 170645538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).