CID 159375638

C104H109B2Br2F4N8O18 — CID 159375638

IUPAC—
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.COC(=O)c1cncc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1.COC(=O)c1cncc(B(O)O)c1.C[C@@H](c1ccc(-c2cncc(C(N)=O)c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.[B]
InChIInChI=1S/C28H29FN2O5.C27H28FN3O4.C21H23BrFNO3.C21H21BrFNO2.C7H8BNO4.B/c1-19(20-4-6-21(7-5-20)22-16-23(18-30-17-22)26(33)35-2)31-14-13-28(12-3-15-32,36-27(31)34)24-8-10-25(29)11-9-24;1-18(19-3-5-20(6-4-19)21-15-22(25(29)33)17-30-16-21)31-13-12-27(11-2-14-32,35-26(31)34)23-7-9-24(28)10-8-23;1-15(16-3-7-18(22)8-4-16)24-13-12-21(11-2-14-25,27-20(24)26)17-5-9-19(23)10-6-17;1-3-12-21(17-6-10-19(23)11-7-17)13-14-24(20(25)26-21)15(2)16-4-8-18(22)9-5-16;1-13-7(10)5-2-6(8(11)12)4-9-3-5;/h4-11,16-19,32H,3,12-15H2,1-2H3;3-10,15-18,32H,2,11-14H2,1H3,(H2,29,33);3-10,15,25H,2,11-14H2,1H3;3-11,15H,1,12-14H2,2H3;2-4,11-12H,1H3;/t19-,28+;18-,27+;2*15-,21+;;/m0000../s1
InChIKeyUOFDKKRHRNNMQO-MAWXMMNESA-N
MW2016.48 g/mol
LogP19.09
Rot. Bonds29

About CID 159375638

CID 159375638 (PubChem CID 159375638) has the molecular formula C104H109B2Br2F4N8O18 and a molecular weight of 2016.48 g/mol.

Molecular Properties

Compound NameCID 159375638
PubChem CID159375638
Molecular FormulaC104H109B2Br2F4N8O18
Molecular Weight2016.48 g/mol
Exact Mass2013.63
IUPAC Name—
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.COC(=O)c1cncc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1.COC(=O)c1cncc(B(O)O)c1.C[C@@H](c1ccc(-c2cncc(C(N)=O)c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.[B]
InChIInChI=1S/C28H29FN2O5.C27H28FN3O4.C21H23BrFNO3.C21H21BrFNO2.C7H8BNO4.B/c1-19(20-4-6-21(7-5-20)22-16-23(18-30-17-22)26(33)35-2)31-14-13-28(12-3-15-32,36-27(31)34)24-8-10-25(29)11-9-24;1-18(19-3-5-20(6-4-19)21-15-22(25(29)33)17-30-16-21)31-13-12-27(11-2-14-32,35-26(31)34)23-7-9-24(28)10-8-23;1-15(16-3-7-18(22)8-4-16)24-13-12-21(11-2-14-25,27-20(24)26)17-5-9-19(23)10-6-17;1-3-12-21(17-6-10-19(23)11-7-17)13-14-24(20(25)26-21)15(2)16-4-8-18(22)9-5-16;1-13-7(10)5-2-6(8(11)12)4-9-3-5;/h4-11,16-19,32H,3,12-15H2,1-2H3;3-10,15-18,32H,2,11-14H2,1H3,(H2,29,33);3-10,15,25H,2,11-14H2,1H3;3-11,15H,1,12-14H2,2H3;2-4,11-12H,1H3;/t19-,28+;18-,27+;2*15-,21+;;/m0000../s1
InChIKeyUOFDKKRHRNNMQO-MAWXMMNESA-N
XLogP19.09
TPSA353.67 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002016.48
LogP ≤ 519.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159375638?
The IUPAC name of CID 159375638 (CID 159375638) is not available.
What is the SMILES notation for CID 159375638?
The canonical SMILES for CID 159375638 is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.COC(=O)c1cncc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1.COC(=O)c1cncc(B(O)O)c1.C[C@@H](c1ccc(-c2cncc(C(N)=O)c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.[B].
What is the InChIKey of CID 159375638?
The InChIKey is UOFDKKRHRNNMQO-MAWXMMNESA-N. The full InChI is InChI=1S/C28H29FN2O5.C27H28FN3O4.C21H23BrFNO3.C21H21BrFNO2.C7H8BNO4.B/c1-19(20-4-6-21(7-5-20)22-16-23(18-30-17-22)26(33)35-2)31-14-13-28(12-3-15-32,36-27(31)34)24-8-10-25(29)11-9-24;1-18(19-3-5-20(6-4-19)21-15-22(25(29)33)17-30-16-21)31-13-12-27(11-2-14-32,35-26(31)34)23-7-9-24(28)10-8-23;1-15(16-3-7-18(22)8-4-16)24-13-12-21(11-2-14-25,27-20(24)26)17-5-9-19(23)10-6-17;1-3-12-21(17-6-10-19(23)11-7-17)13-14-24(20(25)26-21)15(2)16-4-8-18(22)9-5-16;1-13-7(10)5-2-6(8(11)12)4-9-3-5;/h4-11,16-19,32H,3,12-15H2,1-2H3;3-10,15-18,32H,2,11-14H2,1H3,(H2,29,33);3-10,15,25H,2,11-14H2,1H3;3-11,15H,1,12-14H2,2H3;2-4,11-12H,1H3;/t19-,28+;18-,27+;2*15-,21+;;/m0000../s1.
What are the key properties of CID 159375638?
CID 159375638 has a molecular weight of 2016.48 g/mol, XLogP of 19.09, 29 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159375638 is sourced from PubChem (CID 159375638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).