6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C76H89N11O14S — CID 158297516

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 158297516) has the molecular formula C76H89N11O14S and a molecular weight of 1412.68 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 158297516
• Molecular Formula: C76H89N11O14S
• Molecular Weight: 1412.68 g/mol
• Exact Mass: 1411.63
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC(C)CC(C)(C1)CC(C)(OCCN(CCC(=O)O)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc1)C2
• InChI: InChI=1S/C76H89N11O14S/c1-46(2)66(83-62(89)19-8-7-11-32-86-63(90)28-29-64(86)91)60(88)37-52(15-13-31-78-71(77)98)68(94)80-53-24-20-49(21-25-53)41-100-73(99)85(33-30-65(92)93)34-35-101-75(6)42-74(5)38-47(3)39-76(43-74,44-75)45-87-48(4)57(40-79-87)54-26-27-58(81-67(54)70(96)97)51-23-22-50-14-12-16-55(56(50)36-51)69(95)84-72-82-59-17-9-10-18-61(59)102-72/h9-10,12,14,16-18,20-29,36,40,46-47,52,66H,7-8,11,13,15,19,30-35,37-39,41-45H2,1-6H3,(H,80,94)(H,83,89)(H,92,93)(H,96,97)(H3,77,78,98)(H,82,84,95)/t47?,52-,66+,74?,75?,76?/m1/s1
• InChIKey: GMBZOUABJLACPZ-ZMIFABGFSA-N
• XLogP: 11.72
• TPSA: 353.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1412.68
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 158297516) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC(C)CC(C)(C1)CC(C)(OCCN(CCC(=O)O)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc1)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is GMBZOUABJLACPZ-ZMIFABGFSA-N. The full InChI is InChI=1S/C76H89N11O14S/c1-46(2)66(83-62(89)19-8-7-11-32-86-63(90)28-29-64(86)91)60(88)37-52(15-13-31-78-71(77)98)68(94)80-53-24-20-49(21-25-53)41-100-73(99)85(33-30-65(92)93)34-35-101-75(6)42-74(5)38-47(3)39-76(43-74,44-75)45-87-48(4)57(40-79-87)54-26-27-58(81-67(54)70(96)97)51-23-22-50-14-12-16-55(56(50)36-51)69(95)84-72-82-59-17-9-10-18-61(59)102-72/h9-10,12,14,16-18,20-29,36,40,46-47,52,66H,7-8,11,13,15,19,30-35,37-39,41-45H2,1-6H3,(H,80,94)(H,83,89)(H,92,93)(H,96,97)(H3,77,78,98)(H,82,84,95)/t47?,52-,66+,74?,75?,76?/m1/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1412.68 g/mol, XLogP of 11.72, 33 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-3,5,7-trimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158297516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).