5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid

C38H69N7O14 — CID 163980660

About 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid

5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid (PubChem CID 163980660) has the molecular formula C38H69N7O14 and a molecular weight of 848.00 g/mol. Its IUPAC name is 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
• PubChem CID: 163980660
• Molecular Formula: C38H69N7O14
• Molecular Weight: 848.00 g/mol
• Exact Mass: 847.49
• IUPAC Name: 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
• SMILES: CNC(CCC(=O)NCCOCCCOCC(=O)NCCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@H](C)CCC(=O)NCCCC[C@H](NC)C(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C38H69N7O14/c1-27(10-13-32(47)41-16-6-5-9-29(39-3)28(2)46)44-34(49)15-12-31(38(54)55)45-36(51)26-59-24-23-57-19-7-17-42-35(50)25-58-21-8-20-56-22-18-43-33(48)14-11-30(40-4)37(52)53/h27,29-31,39-40H,5-26H2,1-4H3,(H,41,47)(H,42,50)(H,43,48)(H,44,49)(H,45,51)(H,52,53)(H,54,55)/t27-,29+,30?,31+/m1/s1
• InChIKey: SYBUSVFVTDPSIO-AKIVFRRVSA-N
• XLogP: -1.38
• TPSA: 298.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.00
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid (CID 163980660) is 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid is CNC(CCC(=O)NCCOCCCOCC(=O)NCCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@H](C)CCC(=O)NCCCC[C@H](NC)C(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The InChIKey is SYBUSVFVTDPSIO-AKIVFRRVSA-N. The full InChI is InChI=1S/C38H69N7O14/c1-27(10-13-32(47)41-16-6-5-9-29(39-3)28(2)46)44-34(49)15-12-31(38(54)55)45-36(51)26-59-24-23-57-19-7-17-42-35(50)25-58-21-8-20-56-22-18-43-33(48)14-11-30(40-4)37(52)53/h27,29-31,39-40H,5-26H2,1-4H3,(H,41,47)(H,42,50)(H,43,48)(H,44,49)(H,45,51)(H,52,53)(H,54,55)/t27-,29+,30?,31+/m1/s1.

What are the key properties of 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid has a molecular weight of 848.00 g/mol, XLogP of -1.38, 39 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 163980660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).