[4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)

C83H116N16O23 — CID 161449206

About [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)

[4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate) (PubChem CID 161449206) has the molecular formula C83H116N16O23 and a molecular weight of 1705.93 g/mol. Its IUPAC name is [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate).

Molecular Properties

• Compound Name: [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)
• PubChem CID: 161449206
• Molecular Formula: C83H116N16O23
• Molecular Weight: 1705.93 g/mol
• Exact Mass: 1704.84
• IUPAC Name: [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)
• SMILES: CC(=O)OCc1ccc(NC(=O)C(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)N2CCOCC2)cc1.CC(=O)OCc1ccc(NC(=O)N2CCC[C@H]2C(C)=O)cc1.CCC(=O)Nc1ccc(COC(C)=O)cc1.CCC(=O)Nc1ccc(COC(C)=O)cc1
• InChI: InChI=1S/C43H66N12O13.C16H20N2O4.2C12H15NO3/c1-25(2)18-32(39(62)50-31(11-12-36(45)59)37(60)48-28-9-7-27(8-10-28)23-68-26(3)58)51-38(61)30(6-4-5-13-44)49-41(64)34(21-56)53-42(65)35(22-57)52-40(63)33(19-29-20-46-24-47-29)54-43(66)55-14-16-67-17-15-55;1-11(19)15-4-3-9-18(15)16(21)17-14-7-5-13(6-8-14)10-22-12(2)20;2*1-3-12(15)13-11-6-4-10(5-7-11)8-16-9(2)14/h7-10,20,24-25,30-35,56-57H,4-6,11-19,21-23,44H2,1-3H3,(H2,45,59)(H,46,47)(H,48,60)(H,49,64)(H,50,62)(H,51,61)(H,52,63)(H,53,65)(H,54,66);5-8,15H,3-4,9-10H2,1-2H3,(H,17,21);2*4-7H,3,8H2,1-2H3,(H,13,15)/t30-,31?,32-,33-,34-,35-;15-;;/m00../s1
• InChIKey: WAHMBNKHYPGWCH-AKIGFJJUSA-N
• XLogP: 3.44
• TPSA: 567.23 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.93
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)?

The IUPAC name of [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate) (CID 161449206) is [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate).

What is the SMILES notation for [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)?

The canonical SMILES for [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate) is CC(=O)OCc1ccc(NC(=O)C(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)N2CCOCC2)cc1.CC(=O)OCc1ccc(NC(=O)N2CCC[C@H]2C(C)=O)cc1.CCC(=O)Nc1ccc(COC(C)=O)cc1.CCC(=O)Nc1ccc(COC(C)=O)cc1.

What is the InChIKey of [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)?

The InChIKey is WAHMBNKHYPGWCH-AKIGFJJUSA-N. The full InChI is InChI=1S/C43H66N12O13.C16H20N2O4.2C12H15NO3/c1-25(2)18-32(39(62)50-31(11-12-36(45)59)37(60)48-28-9-7-27(8-10-28)23-68-26(3)58)51-38(61)30(6-4-5-13-44)49-41(64)34(21-56)53-42(65)35(22-57)52-40(63)33(19-29-20-46-24-47-29)54-43(66)55-14-16-67-17-15-55;1-11(19)15-4-3-9-18(15)16(21)17-14-7-5-13(6-8-14)10-22-12(2)20;2*1-3-12(15)13-11-6-4-10(5-7-11)8-16-9(2)14/h7-10,20,24-25,30-35,56-57H,4-6,11-19,21-23,44H2,1-3H3,(H2,45,59)(H,46,47)(H,48,60)(H,49,64)(H,50,62)(H,51,61)(H,52,63)(H,53,65)(H,54,66);5-8,15H,3-4,9-10H2,1-2H3,(H,17,21);2*4-7H,3,8H2,1-2H3,(H,13,15)/t30-,31?,32-,33-,34-,35-;15-;;/m00../s1.

What are the key properties of [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate)?

[4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate) has a molecular weight of 1705.93 g/mol, XLogP of 3.44, 40 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]phenyl]methyl acetate;[4-[[5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl acetate;bis([4-(propanoylamino)phenyl]methyl acetate) is sourced from PubChem (CID 161449206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).