7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid

C56H81N5O17S — CID 174245176

About 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid

7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid (PubChem CID 174245176) has the molecular formula C56H81N5O17S and a molecular weight of 1128.35 g/mol. Its IUPAC name is 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
• PubChem CID: 174245176
• Molecular Formula: C56H81N5O17S
• Molecular Weight: 1128.35 g/mol
• Exact Mass: 1127.53
• IUPAC Name: 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic 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@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c2cc(C(=O)O)sc12)C(C)C
• InChI: InChI=1S/C56H81N5O17S/c1-12-31(6)47(40(74-10)26-43(64)61-22-16-19-37(61)49(75-11)32(7)51(66)57-36(54(69)70)23-33-17-14-13-15-18-33)59(8)53(68)45(29(2)3)58-52(67)46(30(4)5)60(9)56(73)76-28-34-20-21-39(35-24-42(55(71)72)79-50(34)35)77-44-25-38(63)48(65)41(27-62)78-44/h13-15,17-18,20-21,24,29-32,36-38,40-41,44-49,62-63,65H,12,16,19,22-23,25-28H2,1-11H3,(H,57,66)(H,58,67)(H,69,70)(H,71,72)/t31?,32-,36?,37+,38-,40-,41-,44-,45+,46+,47+,48-,49-/m1/s1
• InChIKey: BLDNEECBPJUQKI-WJJOWGFFSA-N
• XLogP: 4.27
• TPSA: 300.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.35
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid (CID 174245176) is 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic 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@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c2cc(C(=O)O)sc12)C(C)C.

What is the InChIKey of 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?

The InChIKey is BLDNEECBPJUQKI-WJJOWGFFSA-N. The full InChI is InChI=1S/C56H81N5O17S/c1-12-31(6)47(40(74-10)26-43(64)61-22-16-19-37(61)49(75-11)32(7)51(66)57-36(54(69)70)23-33-17-14-13-15-18-33)59(8)53(68)45(29(2)3)58-52(67)46(30(4)5)60(9)56(73)76-28-34-20-21-39(35-24-42(55(71)72)79-50(34)35)77-44-25-38(63)48(65)41(27-62)78-44/h13-15,17-18,20-21,24,29-32,36-38,40-41,44-49,62-63,65H,12,16,19,22-23,25-28H2,1-11H3,(H,57,66)(H,58,67)(H,69,70)(H,71,72)/t31?,32-,36?,37+,38-,40-,41-,44-,45+,46+,47+,48-,49-/m1/s1.

What are the key properties of 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?

7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 1128.35 g/mol, XLogP of 4.27, 27 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 174245176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).