2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C84H120N12O26S — CID 162776644

About 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 162776644) has the molecular formula C84H120N12O26S and a molecular weight of 1746.01 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 162776644
• Molecular Formula: C84H120N12O26S
• Molecular Weight: 1746.01 g/mol
• Exact Mass: 1744.82
• IUPAC Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)NCCOCCn3nnc4c3CC[C@H]3C(COC(=O)NCCN(C)CCN5C(=O)C=CC5=O)[C@H]3CC4)ccc2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(C)C
• InChI: InChI=1S/C84H120N12O26S/c1-13-50(6)72(65(114-11)44-69(100)94-35-17-20-62(94)76(115-12)51(7)77(104)87-60(81(108)109)42-52-18-15-14-16-19-52)92(9)80(107)70(48(2)3)88-79(106)71(49(4)5)93(10)84(111)118-46-53-21-24-55(25-22-53)121-123(112,113)122-64-43-54(23-30-63(64)119-82-75(103)74(102)73(101)66(45-97)120-82)78(105)85-34-40-116-41-39-96-61-29-27-57-56(26-28-59(61)89-90-96)58(57)47-117-83(110)86-33-36-91(8)37-38-95-67(98)31-32-68(95)99/h14-16,18-19,21-25,30-32,43,48-51,56-58,60,62,65-66,70-76,82,97,101-103H,13,17,20,26-29,33-42,44-47H2,1-12H3,(H,85,105)(H,86,110)(H,87,104)(H,88,106)(H,108,109)/t50?,51-,56+,57-,58?,60?,62+,65-,66-,70+,71?,72+,73+,74+,75-,76-,82?/m1/s1
• InChIKey: URCDORTYZNUFGV-JWHUDSBPSA-N
• XLogP: 2.40
• TPSA: 484.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.01
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 162776644) is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)NCCOCCn3nnc4c3CC[C@H]3C(COC(=O)NCCN(C)CCN5C(=O)C=CC5=O)[C@H]3CC4)ccc2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(C)C.

What is the InChIKey of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is URCDORTYZNUFGV-JWHUDSBPSA-N. The full InChI is InChI=1S/C84H120N12O26S/c1-13-50(6)72(65(114-11)44-69(100)94-35-17-20-62(94)76(115-12)51(7)77(104)87-60(81(108)109)42-52-18-15-14-16-19-52)92(9)80(107)70(48(2)3)88-79(106)71(49(4)5)93(10)84(111)118-46-53-21-24-55(25-22-53)121-123(112,113)122-64-43-54(23-30-63(64)119-82-75(103)74(102)73(101)66(45-97)120-82)78(105)85-34-40-116-41-39-96-61-29-27-57-56(26-28-59(61)89-90-96)58(57)47-117-83(110)86-33-36-91(8)37-38-95-67(98)31-32-68(95)99/h14-16,18-19,21-25,30-32,43,48-51,56-58,60,62,65-66,70-76,82,97,101-103H,13,17,20,26-29,33-42,44-47H2,1-12H3,(H,85,105)(H,86,110)(H,87,104)(H,88,106)(H,108,109)/t50?,51-,56+,57-,58?,60?,62+,65-,66-,70+,71?,72+,73+,74+,75-,76-,82?/m1/s1.

What are the key properties of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1746.01 g/mol, XLogP of 2.40, 45 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[2-[2-[(4S,6R)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 162776644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).