(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate

C64H93F5N6O25S2 — CID 123928320

About (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate (PubChem CID 123928320) has the molecular formula C64H93F5N6O25S2 and a molecular weight of 1505.59 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 123928320
• Molecular Formula: C64H93F5N6O25S2
• Molecular Weight: 1505.59 g/mol
• Exact Mass: 1504.56
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(=O)NC1C(SCCCCCCNC(=O)CCOCC(COCCC(N)=O)(COCCC(=O)NCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C64H93F5N6O25S2/c1-35(76)73-55-60(96-41(7)82)57(94-39(5)80)43(30-92-37(3)78)98-62(55)101-28-15-11-9-13-23-71-46(85)21-26-90-33-64(32-89-25-20-45(70)84,75-48(87)18-17-19-49(88)100-59-53(68)51(66)50(65)52(67)54(59)69)34-91-27-22-47(86)72-24-14-10-12-16-29-102-63-56(74-36(2)77)61(97-42(8)83)58(95-40(6)81)44(99-63)31-93-38(4)79/h43-44,55-58,60-63H,9-34H2,1-8H3,(H2,70,84)(H,71,85)(H,72,86)(H,73,76)(H,74,77)(H,75,87)
• InChIKey: IZSOHFGSYYYZIF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 418.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.59
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate (CID 123928320) is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate is CC(=O)NC1C(SCCCCCCNC(=O)CCOCC(COCCC(N)=O)(COCCC(=O)NCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate?

The InChIKey is IZSOHFGSYYYZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H93F5N6O25S2/c1-35(76)73-55-60(96-41(7)82)57(94-39(5)80)43(30-92-37(3)78)98-62(55)101-28-15-11-9-13-23-71-46(85)21-26-90-33-64(32-89-25-20-45(70)84,75-48(87)18-17-19-49(88)100-59-53(68)51(66)50(65)52(67)54(59)69)34-91-27-22-47(86)72-24-14-10-12-16-29-102-63-56(74-36(2)77)61(97-42(8)83)58(95-40(6)81)44(99-63)31-93-38(4)79/h43-44,55-58,60-63H,9-34H2,1-8H3,(H2,70,84)(H,71,85)(H,72,86)(H,73,76)(H,74,77)(H,75,87).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate?

(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1505.59 g/mol, XLogP of 3.15, 47 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 123928320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).