2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid

C66H65ClFN12O10S+ — CID 178154681

About 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 178154681) has the molecular formula C66H65ClFN12O10S+ and a molecular weight of 1272.84 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 178154681
• Molecular Formula: C66H65ClFN12O10S+
• Molecular Weight: 1272.84 g/mol
• Exact Mass: 1271.43
• IUPAC Name: 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNC(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CC4CCN(C(=O)C5CCCN5C(=O)C5(Oc6ccccc6-c6nc7cccc(Cl)c7s6)CCN(C(=O)[C@H]6CC(=O)Nc7ccccc76)CC5)CC4)CCC2CC3)cc1F
• InChI: InChI=1S/C66H64ClFN12O10S/c67-46-11-6-13-49-61(46)91-62(73-49)43-9-2-4-16-53(43)90-66(21-26-76(27-22-66)63(87)45-33-54(81)72-48-12-3-1-8-41(45)48)65(89)77-23-7-15-51(77)64(88)75-24-17-38(18-25-75)30-57(84)80-28-19-39(20-29-80)60-59-42(44-32-52-40(31-47(44)68)34-71-79(52)80)10-5-14-50(59)78(74-60)37-56(83)69-35-55(82)70-36-58(85)86/h1-6,8-14,16,31-32,34,38-39,45,51H,7,15,17-30,33,35-37H2,(H3-,69,70,72,81,82,83,85,86)/p+1/t39?,45-,51?,80?/m0/s1
• InChIKey: RVFDTQPPRCHKEF-PZSDGHODSA-O
• XLogP: 7.48
• TPSA: 260.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.84
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid (CID 178154681) is 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CC4CCN(C(=O)C5CCCN5C(=O)C5(Oc6ccccc6-c6nc7cccc(Cl)c7s6)CCN(C(=O)[C@H]6CC(=O)Nc7ccccc76)CC5)CC4)CCC2CC3)cc1F.

What is the InChIKey of 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is RVFDTQPPRCHKEF-PZSDGHODSA-O. The full InChI is InChI=1S/C66H64ClFN12O10S/c67-46-11-6-13-49-61(46)91-62(73-49)43-9-2-4-16-53(43)90-66(21-26-76(27-22-66)63(87)45-33-54(81)72-48-12-3-1-8-41(45)48)65(89)77-23-7-15-51(77)64(88)75-24-17-38(18-25-75)30-57(84)80-28-19-39(20-29-80)60-59-42(44-32-52-40(31-47(44)68)34-71-79(52)80)10-5-14-50(59)78(74-60)37-56(83)69-35-55(82)70-36-58(85)86/h1-6,8-14,16,31-32,34,38-39,45,51H,7,15,17-30,33,35-37H2,(H3-,69,70,72,81,82,83,85,86)/p+1/t39?,45-,51?,80?/m0/s1.

What are the key properties of 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 1272.84 g/mol, XLogP of 7.48, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[2-[1-[1-[4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 178154681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).