6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C72H82N10O18S — CID 146600095

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 146600095) has the molecular formula C72H82N10O18S and a molecular weight of 1407.57 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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 146600095
• Molecular Formula: C72H82N10O18S
• Molecular Weight: 1407.57 g/mol
• Exact Mass: 1406.55
• 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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC(OCCN(C)C(=O)OC/C=C/c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCCCCN4C(=O)C=CC4=O)c3)C3CCC(C)(C1)CC3(C)C2
• InChI: InChI=1S/C72H82N10O18S/c1-41-45(44-17-18-47(76-59(44)64(90)91)43-16-20-52-50(34-43)80(29-32-96-52)68(94)78-67-77-48-12-7-8-13-54(48)101-67)36-74-82(41)40-72-35-53(46-23-25-70(2,38-72)37-71(46,3)39-72)97-31-28-79(4)69(95)98-30-10-11-42-15-19-51(99-66-62(89)60(87)61(88)63(100-66)65(92)93)49(33-42)75-56(84)24-26-73-55(83)14-6-5-9-27-81-57(85)21-22-58(81)86/h7-8,10-13,15-22,33-34,36,46,53,60-63,66,87-89H,5-6,9,14,23-32,35,37-40H2,1-4H3,(H,73,83)(H,75,84)(H,90,91)(H,92,93)(H,77,78,94)/b11-10+/t46?,53?,60-,61-,62+,63-,66+,70?,71?,72?/m0/s1
• InChIKey: RVVHROIFBPNDMF-GDHYNJRHSA-N
• XLogP: 8.02
• TPSA: 373.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1407.57
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 146600095) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC(OCCN(C)C(=O)OC/C=C/c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCCCCN4C(=O)C=CC4=O)c3)C3CCC(C)(C1)CC3(C)C2.

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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is RVVHROIFBPNDMF-GDHYNJRHSA-N. The full InChI is InChI=1S/C72H82N10O18S/c1-41-45(44-17-18-47(76-59(44)64(90)91)43-16-20-52-50(34-43)80(29-32-96-52)68(94)78-67-77-48-12-7-8-13-54(48)101-67)36-74-82(41)40-72-35-53(46-23-25-70(2,38-72)37-71(46,3)39-72)97-31-28-79(4)69(95)98-30-10-11-42-15-19-51(99-66-62(89)60(87)61(88)63(100-66)65(92)93)49(33-42)75-56(84)24-26-73-55(83)14-6-5-9-27-81-57(85)21-22-58(81)86/h7-8,10-13,15-22,33-34,36,46,53,60-63,66,87-89H,5-6,9,14,23-32,35,37-40H2,1-4H3,(H,73,83)(H,75,84)(H,90,91)(H,92,93)(H,77,78,94)/b11-10+/t46?,53?,60-,61-,62+,63-,66+,70?,71?,72?/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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1407.57 g/mol, XLogP of 8.02, 26 rotatable bonds, 8 hydrogen bond donors, and 21 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,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146600095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).