(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride

C46H64Cl4N4O8 — CID 178043464

About (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride

(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride (PubChem CID 178043464) has the molecular formula C46H64Cl4N4O8 and a molecular weight of 942.85 g/mol. Its IUPAC name is (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride.

Molecular Properties

• Compound Name: (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride
• PubChem CID: 178043464
• Molecular Formula: C46H64Cl4N4O8
• Molecular Weight: 942.85 g/mol
• Exact Mass: 940.35
• IUPAC Name: (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride
• SMILES: COc1cc(C[C@H](C(=O)O)[C@H]2CCNC2)cc(CN(Cc2cc(C[C@H](C(=O)O)[C@H]3CCNC3)cc(OC)c2)CC23C4C5C6C4C2C6(C[C@H](C(=O)O)[C@H]2CCNC2)C53)c1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C46H60N4O8.4ClH/c1-57-31-11-24(15-33(42(51)52)28-3-6-47-18-28)9-26(13-31)21-50(22-27-10-25(12-32(14-27)58-2)16-34(43(53)54)29-4-7-48-19-29)23-46-39-36-38-37(39)41(46)45(38,40(36)46)17-35(44(55)56)30-5-8-49-20-30;;;;/h9-14,28-30,33-41,47-49H,3-8,15-23H2,1-2H3,(H,51,52)(H,53,54)(H,55,56);4*1H/t28-,29-,30-,33-,34-,35-,36?,37?,38?,39?,40?,41?,45?,46?;;;;/m0..../s1
• InChIKey: WMBDRCMJQPNTJE-ADILGQQVSA-N
• XLogP: 5.54
• TPSA: 169.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride?

The IUPAC name of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride (CID 178043464) is (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride.

What is the SMILES notation for (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride?

The canonical SMILES for (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride is COc1cc(C[C@H](C(=O)O)[C@H]2CCNC2)cc(CN(Cc2cc(C[C@H](C(=O)O)[C@H]3CCNC3)cc(OC)c2)CC23C4C5C6C4C2C6(C[C@H](C(=O)O)[C@H]2CCNC2)C53)c1.Cl.Cl.Cl.Cl.

What is the InChIKey of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride?

The InChIKey is WMBDRCMJQPNTJE-ADILGQQVSA-N. The full InChI is InChI=1S/C46H60N4O8.4ClH/c1-57-31-11-24(15-33(42(51)52)28-3-6-47-18-28)9-26(13-31)21-50(22-27-10-25(12-32(14-27)58-2)16-34(43(53)54)29-4-7-48-19-29)23-46-39-36-38-37(39)41(46)45(38,40(36)46)17-35(44(55)56)30-5-8-49-20-30;;;;/h9-14,28-30,33-41,47-49H,3-8,15-23H2,1-2H3,(H,51,52)(H,53,54)(H,55,56);4*1H/t28-,29-,30-,33-,34-,35-,36?,37?,38?,39?,40?,41?,45?,46?;;;;/m0..../s1.

What are the key properties of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride?

(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride has a molecular weight of 942.85 g/mol, XLogP of 5.54, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride is sourced from PubChem (CID 178043464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).