6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C71H82N10O16S — CID 138650098

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 138650098) has the molecular formula C71H82N10O16S and a molecular weight of 1363.56 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 138650098
• Molecular Formula: C71H82N10O16S
• Molecular Weight: 1363.56 g/mol
• Exact Mass: 1362.56
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC1(COCCN(C)C(=O)OC/C=C/c2ccc(O[C@H]3C[C@@H](O)C[C@@H](C(=O)O)O3)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c2)CC2(C)CCCC(C)(C2)C1
• InChI: InChI=1S/C71H82N10O16S/c1-44-49(48-18-19-50(75-63(48)65(89)90)46-17-21-55-53(35-46)79(30-33-94-55)67(91)77-66-76-51-13-7-8-14-57(51)98-66)38-73-81(44)42-71(40-69(2)25-11-26-70(3,39-69)41-71)43-93-32-29-78(4)68(92)95-31-10-12-45-16-20-54(96-62-37-47(82)36-56(97-62)64(87)88)52(34-45)74-59(84)24-27-72-58(83)15-6-5-9-28-80-60(85)22-23-61(80)86/h7-8,10,12-14,16-23,34-35,38,47,56,62,82H,5-6,9,11,15,24-33,36-37,39-43H2,1-4H3,(H,72,83)(H,74,84)(H,87,88)(H,89,90)(H,76,77,91)/b12-10+/t47-,56-,62+,69?,70?,71?/m0/s1
• InChIKey: PVBQREIUPXYANV-TVNLZEAASA-N
• XLogP: 10.08
• TPSA: 332.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.56
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138650098) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC1(COCCN(C)C(=O)OC/C=C/c2ccc(O[C@H]3C[C@@H](O)C[C@@H](C(=O)O)O3)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c2)CC2(C)CCCC(C)(C2)C1.

What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is PVBQREIUPXYANV-TVNLZEAASA-N. The full InChI is InChI=1S/C71H82N10O16S/c1-44-49(48-18-19-50(75-63(48)65(89)90)46-17-21-55-53(35-46)79(30-33-94-55)67(91)77-66-76-51-13-7-8-14-57(51)98-66)38-73-81(44)42-71(40-69(2)25-11-26-70(3,39-69)41-71)43-93-32-29-78(4)68(92)95-31-10-12-45-16-20-54(96-62-37-47(82)36-56(97-62)64(87)88)52(34-45)74-59(84)24-27-72-58(83)15-6-5-9-28-80-60(85)22-23-61(80)86/h7-8,10,12-14,16-23,34-35,38,47,56,62,82H,5-6,9,11,15,24-33,36-37,39-43H2,1-4H3,(H,72,83)(H,74,84)(H,87,88)(H,89,90)(H,76,77,91)/b12-10+/t47-,56-,62+,69?,70?,71?/m0/s1.

What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1363.56 g/mol, XLogP of 10.08, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxymethyl]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138650098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).