6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C51H62N8O10S2 — CID 122700540

IUPAC6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C51H62N8O10S2/c1-31-35(34-16-17-36(53-41(34)43(61)62)33-15-14-32-11-10-18-58(39(32)21-33)45(63)56-44-54-37-12-8-9-13-40(37)70-44)22-52-59(31)30-50-25-48(5)24-49(6,26-50)28-51(27-48,29-50)68-20-19-57(7)42(60)38(23-71(65,66)67)55-46(64)69-47(2,3)4/h8-9,12-17,21-22,38H,10-11,18-20,23-30H2,1-7H3,(H,55,64)(H,61,62)(H,54,56,63)(H,65,66,67)/t38-,48?,49?,50?,51?/m0/s1
InChIKeyIPLRYYHGNRHWDZ-BZMNLYNSSA-N
MW1011.24 g/mol
LogP8.59
Rot. Bonds14

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 122700540) has the molecular formula C51H62N8O10S2 and a molecular weight of 1011.24 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID122700540
Molecular FormulaC51H62N8O10S2
Molecular Weight1011.24 g/mol
Exact Mass1010.40
IUPAC Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C51H62N8O10S2/c1-31-35(34-16-17-36(53-41(34)43(61)62)33-15-14-32-11-10-18-58(39(32)21-33)45(63)56-44-54-37-12-8-9-13-40(37)70-44)22-52-59(31)30-50-25-48(5)24-49(6,26-50)28-51(27-48,29-50)68-20-19-57(7)42(60)38(23-71(65,66)67)55-46(64)69-47(2,3)4/h8-9,12-17,21-22,38H,10-11,18-20,23-30H2,1-7H3,(H,55,64)(H,61,62)(H,54,56,63)(H,65,66,67)/t38-,48?,49?,50?,51?/m0/s1
InChIKeyIPLRYYHGNRHWDZ-BZMNLYNSSA-N
XLogP8.59
TPSA235.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.24
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 122700540) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is IPLRYYHGNRHWDZ-BZMNLYNSSA-N. The full InChI is InChI=1S/C51H62N8O10S2/c1-31-35(34-16-17-36(53-41(34)43(61)62)33-15-14-32-11-10-18-58(39(32)21-33)45(63)56-44-54-37-12-8-9-13-40(37)70-44)22-52-59(31)30-50-25-48(5)24-49(6,26-50)28-51(27-48,29-50)68-20-19-57(7)42(60)38(23-71(65,66)67)55-46(64)69-47(2,3)4/h8-9,12-17,21-22,38H,10-11,18-20,23-30H2,1-7H3,(H,55,64)(H,61,62)(H,54,56,63)(H,65,66,67)/t38-,48?,49?,50?,51?/m0/s1.
What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1011.24 g/mol, XLogP of 8.59, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122700540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).