1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate

C67H82N8O12 — CID 24876800

About 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate

1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate (PubChem CID 24876800) has the molecular formula C67H82N8O12 and a molecular weight of 1191.44 g/mol. Its IUPAC name is 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate
• PubChem CID: 24876800
• Molecular Formula: C67H82N8O12
• Molecular Weight: 1191.44 g/mol
• Exact Mass: 1190.61
• IUPAC Name: 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate
• SMILES: CN[C@@H](C)C(=O)N[C@@H](COC(=O)c1cccc(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)c1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C67H82N8O12/c1-46(68-6)58(76)69-56(62(80)74-37-21-33-54(74)42-72(39-35-48-23-12-8-13-24-48)60(78)50-27-16-10-17-28-50)44-85-64(82)52-31-20-32-53(41-52)65(83)86-45-57(70-59(77)47(2)71(7)66(84)87-67(3,4)5)63(81)75-38-22-34-55(75)43-73(40-36-49-25-14-9-15-26-49)61(79)51-29-18-11-19-30-51/h8-20,23-32,41,46-47,54-57,68H,21-22,33-40,42-45H2,1-7H3,(H,69,76)(H,70,77)/t46-,47-,54-,55-,56-,57-/m0/s1
• InChIKey: LAIHSUPOMGUOFT-WNBAHSHYSA-N
• XLogP: 6.59
• TPSA: 233.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.44
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate?

The IUPAC name of 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate (CID 24876800) is 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate.

What is the SMILES notation for 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate?

The canonical SMILES for 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate is CN[C@@H](C)C(=O)N[C@@H](COC(=O)c1cccc(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)c1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1.

What is the InChIKey of 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate?

The InChIKey is LAIHSUPOMGUOFT-WNBAHSHYSA-N. The full InChI is InChI=1S/C67H82N8O12/c1-46(68-6)58(76)69-56(62(80)74-37-21-33-54(74)42-72(39-35-48-23-12-8-13-24-48)60(78)50-27-16-10-17-28-50)44-85-64(82)52-31-20-32-53(41-52)65(83)86-45-57(70-59(77)47(2)71(7)66(84)87-67(3,4)5)63(81)75-38-22-34-55(75)43-73(40-36-49-25-14-9-15-26-49)61(79)51-29-18-11-19-30-51/h8-20,23-32,41,46-47,54-57,68H,21-22,33-40,42-45H2,1-7H3,(H,69,76)(H,70,77)/t46-,47-,54-,55-,56-,57-/m0/s1.

What are the key properties of 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate?

1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate has a molecular weight of 1191.44 g/mol, XLogP of 6.59, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(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-1,3-dicarboxylate is sourced from PubChem (CID 24876800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).