N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide

C76H138N10O28 — CID 138606353

About N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide

N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide (PubChem CID 138606353) has the molecular formula C76H138N10O28 and a molecular weight of 1639.98 g/mol. Its IUPAC name is N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide
• PubChem CID: 138606353
• Molecular Formula: C76H138N10O28
• Molecular Weight: 1639.98 g/mol
• Exact Mass: 1638.97
• IUPAC Name: N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(C)(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C76H138N10O28/c1-50(90)83-63-69(103)66(100)53(44-87)112-72(63)109-38-18-14-24-56(93)77-32-21-35-80-59(96)28-41-106-47-76(86-62(99)27-13-11-9-7-8-10-12-17-31-75(4,5)6,48-107-42-29-60(97)81-36-22-33-78-57(94)25-15-19-39-110-73-64(84-51(2)91)70(104)67(101)54(45-88)113-73)49-108-43-30-61(98)82-37-23-34-79-58(95)26-16-20-40-111-74-65(85-52(3)92)71(105)68(102)55(46-89)114-74/h53-55,63-74,87-89,100-105H,7-49H2,1-6H3,(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,97)(H,82,98)(H,83,90)(H,84,91)(H,85,92)(H,86,99)
• InChIKey: ZRPPPASURGQHPU-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 556.14 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 62
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.98
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide?

The IUPAC name of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide (CID 138606353) is N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide.

What is the SMILES notation for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide?

The canonical SMILES for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide is CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(C)(C)C)OC(CO)C(O)C1O.

What is the InChIKey of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide?

The InChIKey is ZRPPPASURGQHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H138N10O28/c1-50(90)83-63-69(103)66(100)53(44-87)112-72(63)109-38-18-14-24-56(93)77-32-21-35-80-59(96)28-41-106-47-76(86-62(99)27-13-11-9-7-8-10-12-17-31-75(4,5)6,48-107-42-29-60(97)81-36-22-33-78-57(94)25-15-19-39-110-73-64(84-51(2)91)70(104)67(101)54(45-88)113-73)49-108-43-30-61(98)82-37-23-34-79-58(95)26-16-20-40-111-74-65(85-52(3)92)71(105)68(102)55(46-89)114-74/h53-55,63-74,87-89,100-105H,7-49H2,1-6H3,(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,97)(H,82,98)(H,83,90)(H,84,91)(H,85,92)(H,86,99).

What are the key properties of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide?

N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide has a molecular weight of 1639.98 g/mol, XLogP of -2.73, 62 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide is sourced from PubChem (CID 138606353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).