[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C81H131N7O19 — CID 158518207

About [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158518207) has the molecular formula C81H131N7O19 and a molecular weight of 1506.97 g/mol. Its IUPAC name is [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 158518207
• Molecular Formula: C81H131N7O19
• Molecular Weight: 1506.97 g/mol
• Exact Mass: 1505.95
• IUPAC Name: [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)CCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CCCCN)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)CCOCCOCCOCCOCCC(=O)N[C@@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C43H67N3O9.C38H64N4O10/c1-42(2,3)20-23-52-25-27-54-29-28-53-26-24-51-22-19-39(48)46-37(30-33-12-8-7-9-13-33)38(47)31-35(14-10-11-21-44)40(49)45-36-17-15-34(16-18-36)32-55-41(50)43(4,5)6;1-27(2)14-17-48-19-21-50-23-24-51-22-20-49-18-15-33(44)42-34(28(3)4)32(43)25-30(9-8-16-40-37(39)47)35(45)41-31-12-10-29(11-13-31)26-52-36(46)38(5,6)7/h7-9,12-13,15-18,35,37H,10-11,14,19-32,44H2,1-6H3,(H,45,49)(H,46,48);10-13,27-28,30,34H,8-9,14-26H2,1-7H3,(H,41,45)(H,42,44)(H3,39,40,47)/t35?,37-;30?,34-/m01/s1
• InChIKey: HLWUGGSAHABIDN-WTQIETJTSA-N
• XLogP: 10.42
• TPSA: 358.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1506.97
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 158518207) is [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)CCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CCCCN)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)CCOCCOCCOCCOCCC(=O)N[C@@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is HLWUGGSAHABIDN-WTQIETJTSA-N. The full InChI is InChI=1S/C43H67N3O9.C38H64N4O10/c1-42(2,3)20-23-52-25-27-54-29-28-53-26-24-51-22-19-39(48)46-37(30-33-12-8-7-9-13-33)38(47)31-35(14-10-11-21-44)40(49)45-36-17-15-34(16-18-36)32-55-41(50)43(4,5)6;1-27(2)14-17-48-19-21-50-23-24-51-22-20-49-18-15-33(44)42-34(28(3)4)32(43)25-30(9-8-16-40-37(39)47)35(45)41-31-12-10-29(11-13-31)26-52-36(46)38(5,6)7/h7-9,12-13,15-18,35,37H,10-11,14,19-32,44H2,1-6H3,(H,45,49)(H,46,48);10-13,27-28,30,34H,8-9,14-26H2,1-7H3,(H,41,45)(H,42,44)(H3,39,40,47)/t35?,37-;30?,34-/m01/s1.

What are the key properties of [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1506.97 g/mol, XLogP of 10.42, 56 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158518207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).