bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride

C58H80Cl2N8O10 — CID 162337546

About bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride

bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride (PubChem CID 162337546) has the molecular formula C58H80Cl2N8O10 and a molecular weight of 1120.23 g/mol. Its IUPAC name is bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride.

Molecular Properties

• Compound Name: bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride
• PubChem CID: 162337546
• Molecular Formula: C58H80Cl2N8O10
• Molecular Weight: 1120.23 g/mol
• Exact Mass: 1118.54
• IUPAC Name: bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)c2cccc(C(=O)O[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C58H78N8O10.2ClH/c1-33(59-9)49(67)63-47(57(3,4)5)53(71)65-31-39(29-45(65)51(69)61-43-26-16-20-35-18-11-13-24-41(35)43)75-55(73)37-22-15-23-38(28-37)56(74)76-40-30-46(52(70)62-44-27-17-21-36-19-12-14-25-42(36)44)66(32-40)54(72)48(58(6,7)8)64-50(68)34(2)60-10;;/h11-15,18-19,22-25,28,33-34,39-40,43-48,59-60H,16-17,20-21,26-27,29-32H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68);2*1H/t33-,34-,39-,40-,43-,44-,45-,46-,47+,48+;;/m0../s1
• InChIKey: ZCNABCNOLIWUIR-DNCNXDHKSA-N
• XLogP: 5.45
• TPSA: 233.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1120.23
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride?

The IUPAC name of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride (CID 162337546) is bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride.

What is the SMILES notation for bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride?

The canonical SMILES for bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)c2cccc(C(=O)O[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl.

What is the InChIKey of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride?

The InChIKey is ZCNABCNOLIWUIR-DNCNXDHKSA-N. The full InChI is InChI=1S/C58H78N8O10.2ClH/c1-33(59-9)49(67)63-47(57(3,4)5)53(71)65-31-39(29-45(65)51(69)61-43-26-16-20-35-18-11-13-24-41(35)43)75-55(73)37-22-15-23-38(28-37)56(74)76-40-30-46(52(70)62-44-27-17-21-36-19-12-14-25-42(36)44)66(32-40)54(72)48(58(6,7)8)64-50(68)34(2)60-10;;/h11-15,18-19,22-25,28,33-34,39-40,43-48,59-60H,16-17,20-21,26-27,29-32H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68);2*1H/t33-,34-,39-,40-,43-,44-,45-,46-,47+,48+;;/m0../s1.

What are the key properties of bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride?

bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride has a molecular weight of 1120.23 g/mol, XLogP of 5.45, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride is sourced from PubChem (CID 162337546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).