[(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate

C43H65N9O16S — CID 174089688

About [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate

[(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate (PubChem CID 174089688) has the molecular formula C43H65N9O16S and a molecular weight of 996.11 g/mol. Its IUPAC name is [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate
• PubChem CID: 174089688
• Molecular Formula: C43H65N9O16S
• Molecular Weight: 996.11 g/mol
• Exact Mass: 995.43
• IUPAC Name: [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate
• SMILES: C=C(/C=C\C(=C/C)OC(C)=O)NC(=C)SCC(NC(=O)CNC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)C(=O)NC(CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(O)(C=O)[C@@H](C)[C@H](COC(C)=O)OC(C)=O
• InChI: InChI=1S/C43H65N9O16S/c1-10-22(3)38(50-36(59)16-44)41(63)46-17-37(60)48-32(20-69-25(6)47-23(4)12-13-30(11-2)67-27(8)55)39(61)49-31(15-35(45)58)42(64)52-18-29(57)14-33(52)40(62)51-43(65,21-53)24(5)34(68-28(9)56)19-66-26(7)54/h11-13,21-22,24,29,31-34,38,47,57,65H,4,6,10,14-20,44H2,1-3,5,7-9H3,(H2,45,58)(H,46,63)(H,48,60)(H,49,61)(H,50,59)(H,51,62)/b13-12-,30-11+/t22-,24-,29+,31?,32?,33-,34-,38-,43?/m0/s1
• InChIKey: SHANCSTVZDNYHV-OMBKJWILSA-N
• XLogP: -3.14
• TPSA: 383.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.11
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate?

The IUPAC name of [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate (CID 174089688) is [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate.

What is the SMILES notation for [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate?

The canonical SMILES for [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate is C=C(/C=C\C(=C/C)OC(C)=O)NC(=C)SCC(NC(=O)CNC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)C(=O)NC(CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(O)(C=O)[C@@H](C)[C@H](COC(C)=O)OC(C)=O.

What is the InChIKey of [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate?

The InChIKey is SHANCSTVZDNYHV-OMBKJWILSA-N. The full InChI is InChI=1S/C43H65N9O16S/c1-10-22(3)38(50-36(59)16-44)41(63)46-17-37(60)48-32(20-69-25(6)47-23(4)12-13-30(11-2)67-27(8)55)39(61)49-31(15-35(45)58)42(64)52-18-29(57)14-33(52)40(62)51-43(65,21-53)24(5)34(68-28(9)56)19-66-26(7)54/h11-13,21-22,24,29,31-34,38,47,57,65H,4,6,10,14-20,44H2,1-3,5,7-9H3,(H2,45,58)(H,46,63)(H,48,60)(H,49,61)(H,50,59)(H,51,62)/b13-12-,30-11+/t22-,24-,29+,31?,32?,33-,34-,38-,43?/m0/s1.

What are the key properties of [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate?

[(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate has a molecular weight of 996.11 g/mol, XLogP of -3.14, 29 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate is sourced from PubChem (CID 174089688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).