6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C67H84N6O16 — CID 157372077

About 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 157372077) has the molecular formula C67H84N6O16 and a molecular weight of 1229.43 g/mol. Its IUPAC name is 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 157372077
• Molecular Formula: C67H84N6O16
• Molecular Weight: 1229.43 g/mol
• Exact Mass: 1228.59
• IUPAC Name: 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2cc(C)c(OC3OC(C(=O)O)C(O)C(O)C3O)c(NC(=O)CCNC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c2)c1
• InChI: InChI=1S/C67H84N6O16/c1-38(2)49(32-40(4)63(83)84)72(11)62(82)60(66(5,6)7)71-61(81)59(68-10)67(8,9)46-23-18-19-41(33-46)35-53(77)87-37-42-31-39(3)57(88-65-56(80)54(78)55(79)58(89-65)64(85)86)47(34-42)70-51(75)29-30-69-50(74)25-16-17-26-52(76)73-36-45-22-13-12-20-43(45)27-28-44-21-14-15-24-48(44)73/h12-15,18-24,31-34,38,49,54-56,58-60,65,68,78-80H,16-17,25-26,29-30,35-37H2,1-11H3,(H,69,74)(H,70,75)(H,71,81)(H,83,84)(H,85,86)/b40-32+/t49-,54?,55?,56?,58?,59?,60-,65?/m1/s1
• InChIKey: YKRVSWQGZDAOHK-FQIIUZSESA-N
• XLogP: 5.41
• TPSA: 320.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1229.43
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 157372077) is 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2cc(C)c(OC3OC(C(=O)O)C(O)C(O)C3O)c(NC(=O)CCNC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c2)c1.

What is the InChIKey of 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is YKRVSWQGZDAOHK-FQIIUZSESA-N. The full InChI is InChI=1S/C67H84N6O16/c1-38(2)49(32-40(4)63(83)84)72(11)62(82)60(66(5,6)7)71-61(81)59(68-10)67(8,9)46-23-18-19-41(33-46)35-53(77)87-37-42-31-39(3)57(88-65-56(80)54(78)55(79)58(89-65)64(85)86)47(34-42)70-51(75)29-30-69-50(74)25-16-17-26-52(76)73-36-45-22-13-12-20-43(45)27-28-44-21-14-15-24-48(44)73/h12-15,18-24,31-34,38,49,54-56,58-60,65,68,78-80H,16-17,25-26,29-30,35-37H2,1-11H3,(H,69,74)(H,70,75)(H,71,81)(H,83,84)(H,85,86)/b40-32+/t49-,54?,55?,56?,58?,59?,60-,65?/m1/s1.

What are the key properties of 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1229.43 g/mol, XLogP of 5.41, 26 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 157372077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).