2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid

C54H50Cl2N6O6 — CID 88548949

IUPAC2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid
SMILESCCc1nc2ccc(Cl)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3C(C(=O)O)C(C(=O)O)[C@@H]2COc3cc(NCc4cccc(-n5c(CC)nc6ccc(Cl)cc65)c4C)ccc32)c1C
InChIInChI=1S/C54H50Cl2N6O6/c1-5-49-59-41-19-13-33(55)21-45(41)61(49)43-11-7-9-31(29(43)3)25-57-35-15-17-37-39(27-67-47(37)23-35)51(53(63)64)52(54(65)66)40-28-68-48-24-36(16-18-38(40)48)58-26-32-10-8-12-44(30(32)4)62-46-22-34(56)14-20-42(46)60-50(62)6-2/h7-24,39-40,51-52,57-58H,5-6,25-28H2,1-4H3,(H,63,64)(H,65,66)/t39-,40-,51?,52?/m1/s1
InChIKeyYKFJOZYDSZQQSF-PLJPLSJFSA-N
MW949.94 g/mol
LogP11.69
Rot. Bonds15

About 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid

2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid (PubChem CID 88548949) has the molecular formula C54H50Cl2N6O6 and a molecular weight of 949.94 g/mol. Its IUPAC name is 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid
PubChem CID88548949
Molecular FormulaC54H50Cl2N6O6
Molecular Weight949.94 g/mol
Exact Mass948.32
IUPAC Name2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid
SMILESCCc1nc2ccc(Cl)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3C(C(=O)O)C(C(=O)O)[C@@H]2COc3cc(NCc4cccc(-n5c(CC)nc6ccc(Cl)cc65)c4C)ccc32)c1C
InChIInChI=1S/C54H50Cl2N6O6/c1-5-49-59-41-19-13-33(55)21-45(41)61(49)43-11-7-9-31(29(43)3)25-57-35-15-17-37-39(27-67-47(37)23-35)51(53(63)64)52(54(65)66)40-28-68-48-24-36(16-18-38(40)48)58-26-32-10-8-12-44(30(32)4)62-46-22-34(56)14-20-42(46)60-50(62)6-2/h7-24,39-40,51-52,57-58H,5-6,25-28H2,1-4H3,(H,63,64)(H,65,66)/t39-,40-,51?,52?/m1/s1
InChIKeyYKFJOZYDSZQQSF-PLJPLSJFSA-N
XLogP11.69
TPSA152.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.94
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid?
The IUPAC name of 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid (CID 88548949) is 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid.
What is the SMILES notation for 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid?
The canonical SMILES for 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid is CCc1nc2ccc(Cl)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3C(C(=O)O)C(C(=O)O)[C@@H]2COc3cc(NCc4cccc(-n5c(CC)nc6ccc(Cl)cc65)c4C)ccc32)c1C.
What is the InChIKey of 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid?
The InChIKey is YKFJOZYDSZQQSF-PLJPLSJFSA-N. The full InChI is InChI=1S/C54H50Cl2N6O6/c1-5-49-59-41-19-13-33(55)21-45(41)61(49)43-11-7-9-31(29(43)3)25-57-35-15-17-37-39(27-67-47(37)23-35)51(53(63)64)52(54(65)66)40-28-68-48-24-36(16-18-38(40)48)58-26-32-10-8-12-44(30(32)4)62-46-22-34(56)14-20-42(46)60-50(62)6-2/h7-24,39-40,51-52,57-58H,5-6,25-28H2,1-4H3,(H,63,64)(H,65,66)/t39-,40-,51?,52?/m1/s1.
What are the key properties of 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid?
2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid has a molecular weight of 949.94 g/mol, XLogP of 11.69, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid is sourced from PubChem (CID 88548949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).