bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride

C166H210Cl2N20O30 — CID 169430734

About bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride

bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride (PubChem CID 169430734) has the molecular formula C166H210Cl2N20O30 and a molecular weight of 3036.52 g/mol. Its IUPAC name is bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride.

Molecular Properties

• Compound Name: bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride
• PubChem CID: 169430734
• Molecular Formula: C166H210Cl2N20O30
• Molecular Weight: 3036.52 g/mol
• Exact Mass: 3033.49
• IUPAC Name: bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](COC(=O)c1ccc(C(=O)OC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1.C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@@H](COC(=O)c1ccc(C(=O)OC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1)N(C)C(=O)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C72H90N8O14.C62H74N8O10.C32H44N4O6.2ClH/c1-49(75(9)69(89)93-71(3,4)5)61(81)73-59(65(85)79-41-23-33-57(79)45-77(43-39-51-25-15-11-16-26-51)63(83)53-29-19-13-20-30-53)47-91-67(87)55-35-37-56(38-36-55)68(88)92-48-60(74-62(82)50(2)76(10)70(90)94-72(6,7)8)66(86)80-42-24-34-58(80)46-78(44-40-52-27-17-12-18-28-52)64(84)54-31-21-14-22-32-54;1-43(63-3)55(71)65-53(59(75)69-35-17-27-51(69)39-67(37-33-45-19-9-5-10-20-45)57(73)47-23-13-7-14-24-47)41-79-61(77)49-29-31-50(32-30-49)62(78)80-42-54(66-56(72)44(2)64-4)60(76)70-36-18-28-52(70)40-68(38-34-46-21-11-6-12-22-46)58(74)48-25-15-8-16-26-48;1-23(34(5)31(41)42-32(2,3)4)28(38)33-27(22-37)30(40)36-19-12-17-26(36)21-35(20-18-24-13-8-6-9-14-24)29(39)25-15-10-7-11-16-25;;/h11-22,25-32,35-38,49-50,57-60H,23-24,33-34,39-48H2,1-10H3,(H,73,81)(H,74,82);5-16,19-26,29-32,43-44,51-54,63-64H,17-18,27-28,33-42H2,1-4H3,(H,65,71)(H,66,72);6-11,13-16,23,26-27,37H,12,17-22H2,1-5H3,(H,33,38);2*1H/t49-,50-,57-,58-,59-,60-;43-,44-,51-,52-,53-,54-;23-,26-,27-;;/m000../s1
• InChIKey: BNFXGHAXOMRRHA-HCWFIDCXSA-N
• XLogP: 17.11
• TPSA: 586.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 63
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3036.52
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride?

The IUPAC name of bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride (CID 169430734) is bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride.

What is the SMILES notation for bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride?

The canonical SMILES for bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](COC(=O)c1ccc(C(=O)OC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1.C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@@H](COC(=O)c1ccc(C(=O)OC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1)N(C)C(=O)OC(C)(C)C.Cl.Cl.

What is the InChIKey of bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride?

The InChIKey is BNFXGHAXOMRRHA-HCWFIDCXSA-N. The full InChI is InChI=1S/C72H90N8O14.C62H74N8O10.C32H44N4O6.2ClH/c1-49(75(9)69(89)93-71(3,4)5)61(81)73-59(65(85)79-41-23-33-57(79)45-77(43-39-51-25-15-11-16-26-51)63(83)53-29-19-13-20-30-53)47-91-67(87)55-35-37-56(38-36-55)68(88)92-48-60(74-62(82)50(2)76(10)70(90)94-72(6,7)8)66(86)80-42-24-34-58(80)46-78(44-40-52-27-17-12-18-28-52)64(84)54-31-21-14-22-32-54;1-43(63-3)55(71)65-53(59(75)69-35-17-27-51(69)39-67(37-33-45-19-9-5-10-20-45)57(73)47-23-13-7-14-24-47)41-79-61(77)49-29-31-50(32-30-49)62(78)80-42-54(66-56(72)44(2)64-4)60(76)70-36-18-28-52(70)40-68(38-34-46-21-11-6-12-22-46)58(74)48-25-15-8-16-26-48;1-23(34(5)31(41)42-32(2,3)4)28(38)33-27(22-37)30(40)36-19-12-17-26(36)21-35(20-18-24-13-8-6-9-14-24)29(39)25-15-10-7-11-16-25;;/h11-22,25-32,35-38,49-50,57-60H,23-24,33-34,39-48H2,1-10H3,(H,73,81)(H,74,82);5-16,19-26,29-32,43-44,51-54,63-64H,17-18,27-28,33-42H2,1-4H3,(H,65,71)(H,66,72);6-11,13-16,23,26-27,37H,12,17-22H2,1-5H3,(H,33,38);2*1H/t49-,50-,57-,58-,59-,60-;43-,44-,51-,52-,53-,54-;23-,26-,27-;;/m000../s1.

What are the key properties of bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride?

bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride has a molecular weight of 3036.52 g/mol, XLogP of 17.11, 63 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride is sourced from PubChem (CID 169430734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).