N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C60H55BrN2O10S — CID 121337213

About N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 121337213) has the molecular formula C60H55BrN2O10S and a molecular weight of 1076.07 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 121337213
• Molecular Formula: C60H55BrN2O10S
• Molecular Weight: 1076.07 g/mol
• Exact Mass: 1074.28
• IUPAC Name: N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=C(Br)C(=O)N(c3ccccc3)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C60H55BrN2O10S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(65)62-48(53(66)49(64)43-39-34-32-30-28-16-14-12-10-8-6-4-2)45-72-60-56(69)55(68)54(67)50(73-60)46-74-57-52(61)58(70)63(59(57)71)47-41-37-36-38-42-47/h36-38,41-42,48-50,53-56,60,64,66-69H,4,6,8,10,12,14,16,28,30,32,34,39,43,45-46H2,1-2H3,(H,62,65)/t48-,49+,50?,53-,54-,55-,56?,60-/m0/s1
• InChIKey: ZRVCOPRPLDMWGU-FBIJHTAESA-N
• XLogP: 4.08
• TPSA: 186.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.07
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 121337213) is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=C(Br)C(=O)N(c3ccccc3)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The InChIKey is ZRVCOPRPLDMWGU-FBIJHTAESA-N. The full InChI is InChI=1S/C60H55BrN2O10S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(65)62-48(53(66)49(64)43-39-34-32-30-28-16-14-12-10-8-6-4-2)45-72-60-56(69)55(68)54(67)50(73-60)46-74-57-52(61)58(70)63(59(57)71)47-41-37-36-38-42-47/h36-38,41-42,48-50,53-56,60,64,66-69H,4,6,8,10,12,14,16,28,30,32,34,39,43,45-46H2,1-2H3,(H,62,65)/t48-,49+,50?,53-,54-,55-,56?,60-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 1076.07 g/mol, XLogP of 4.08, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 121337213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).