(3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid

C55H61F2N7O8 — CID 155133005

IUPAC(3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(N4CCC[C@H](C(=O)O)C4)n3[C@H](C)Cc3cccc(OC(=O)C4CCC(c5nc6c7c(ccc6n5[C@@H](C)C(F)(F)c5ccccc5)CCN(C(=O)OC)C7)CC4)c3)c2C1
InChIInChI=1S/C55H61F2N7O8/c1-33(63-45-21-19-37-24-27-62(54(69)71-4)32-44(37)48(45)59-52(63)60-25-9-11-40(30-60)50(65)66)28-35-10-8-14-42(29-35)72-51(67)39-17-15-38(16-18-39)49-58-47-43-31-61(53(68)70-3)26-23-36(43)20-22-46(47)64(49)34(2)55(56,57)41-12-6-5-7-13-41/h5-8,10,12-14,19-22,29,33-34,38-40H,9,11,15-18,23-28,30-32H2,1-4H3,(H,65,66)/t33-,34+,38?,39?,40+/m1/s1
InChIKeyPJDBAFSYOGQKEV-ZJISTYSISA-N
MW986.13 g/mol
LogP9.97
Rot. Bonds11

About (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid

(3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid (PubChem CID 155133005) has the molecular formula C55H61F2N7O8 and a molecular weight of 986.13 g/mol. Its IUPAC name is (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid
PubChem CID155133005
Molecular FormulaC55H61F2N7O8
Molecular Weight986.13 g/mol
Exact Mass985.45
IUPAC Name(3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(N4CCC[C@H](C(=O)O)C4)n3[C@H](C)Cc3cccc(OC(=O)C4CCC(c5nc6c7c(ccc6n5[C@@H](C)C(F)(F)c5ccccc5)CCN(C(=O)OC)C7)CC4)c3)c2C1
InChIInChI=1S/C55H61F2N7O8/c1-33(63-45-21-19-37-24-27-62(54(69)71-4)32-44(37)48(45)59-52(63)60-25-9-11-40(30-60)50(65)66)28-35-10-8-14-42(29-35)72-51(67)39-17-15-38(16-18-39)49-58-47-43-31-61(53(68)70-3)26-23-36(43)20-22-46(47)64(49)34(2)55(56,57)41-12-6-5-7-13-41/h5-8,10,12-14,19-22,29,33-34,38-40H,9,11,15-18,23-28,30-32H2,1-4H3,(H,65,66)/t33-,34+,38?,39?,40+/m1/s1
InChIKeyPJDBAFSYOGQKEV-ZJISTYSISA-N
XLogP9.97
TPSA161.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.13
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid (CID 155133005) is (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(N4CCC[C@H](C(=O)O)C4)n3[C@H](C)Cc3cccc(OC(=O)C4CCC(c5nc6c7c(ccc6n5[C@@H](C)C(F)(F)c5ccccc5)CCN(C(=O)OC)C7)CC4)c3)c2C1.
What is the InChIKey of (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is PJDBAFSYOGQKEV-ZJISTYSISA-N. The full InChI is InChI=1S/C55H61F2N7O8/c1-33(63-45-21-19-37-24-27-62(54(69)71-4)32-44(37)48(45)59-52(63)60-25-9-11-40(30-60)50(65)66)28-35-10-8-14-42(29-35)72-51(67)39-17-15-38(16-18-39)49-58-47-43-31-61(53(68)70-3)26-23-36(43)20-22-46(47)64(49)34(2)55(56,57)41-12-6-5-7-13-41/h5-8,10,12-14,19-22,29,33-34,38-40H,9,11,15-18,23-28,30-32H2,1-4H3,(H,65,66)/t33-,34+,38?,39?,40+/m1/s1.
What are the key properties of (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?
(3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 986.13 g/mol, XLogP of 9.97, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(2R)-1-[3-[4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxyphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155133005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).