5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid

C78H129N11O30 — CID 130271604

About 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid

5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid (PubChem CID 130271604) has the molecular formula C78H129N11O30 and a molecular weight of 1700.94 g/mol. Its IUPAC name is 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
• PubChem CID: 130271604
• Molecular Formula: C78H129N11O30
• Molecular Weight: 1700.94 g/mol
• Exact Mass: 1699.89
• IUPAC Name: 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
• SMILES: CNC1C(OCCCCCC(=O)NCCCNC(=O)CN(CC(=O)NCCCNC(=O)CCCCCOC2OC(CC=O)C(OC(C)=O)C(OC(C)=O)C2NC)C(CCCCNC(=O)CCCC(=O)O)C(=O)NCCCNC(=O)CCCCCOC2OC(CC=O)C(OC(C)=O)C(OC(C)=O)C2NC)OC(CC=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C78H129N11O30/c1-49(93)111-69-56(31-41-90)117-76(66(79-7)72(69)114-52(4)96)108-44-18-10-13-26-59(99)83-35-22-38-86-63(103)47-89(48-64(104)87-39-23-36-84-60(100)27-14-11-19-45-109-77-67(80-8)73(115-53(5)97)70(112-50(2)94)57(118-77)32-42-91)55(25-16-17-34-82-62(102)29-21-30-65(105)106)75(107)88-40-24-37-85-61(101)28-15-12-20-46-110-78-68(81-9)74(116-54(6)98)71(113-51(3)95)58(119-78)33-43-92/h41-43,55-58,66-74,76-81H,10-40,44-48H2,1-9H3,(H,82,102)(H,83,99)(H,84,100)(H,85,101)(H,86,103)(H,87,104)(H,88,107)(H,105,106)
• InChIKey: FBTYYALQOQINKZ-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 544.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 63
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.94
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid (CID 130271604) is 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid is CNC1C(OCCCCCC(=O)NCCCNC(=O)CN(CC(=O)NCCCNC(=O)CCCCCOC2OC(CC=O)C(OC(C)=O)C(OC(C)=O)C2NC)C(CCCCNC(=O)CCCC(=O)O)C(=O)NCCCNC(=O)CCCCCOC2OC(CC=O)C(OC(C)=O)C(OC(C)=O)C2NC)OC(CC=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The InChIKey is FBTYYALQOQINKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H129N11O30/c1-49(93)111-69-56(31-41-90)117-76(66(79-7)72(69)114-52(4)96)108-44-18-10-13-26-59(99)83-35-22-38-86-63(103)47-89(48-64(104)87-39-23-36-84-60(100)27-14-11-19-45-109-77-67(80-8)73(115-53(5)97)70(112-50(2)94)57(118-77)32-42-91)55(25-16-17-34-82-62(102)29-21-30-65(105)106)75(107)88-40-24-37-85-61(101)28-15-12-20-46-110-78-68(81-9)74(116-54(6)98)71(113-51(3)95)58(119-78)33-43-92/h41-43,55-58,66-74,76-81H,10-40,44-48H2,1-9H3,(H,82,102)(H,83,99)(H,84,100)(H,85,101)(H,86,103)(H,87,104)(H,88,107)(H,105,106).

What are the key properties of 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid has a molecular weight of 1700.94 g/mol, XLogP of -0.91, 63 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[bis[2-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-[3-[6-[4,5-diacetyloxy-3-(methylamino)-6-(2-oxoethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-6-oxohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130271604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).