CID 161017019

C131H139BCl10FI3N23O21S3 — CID 161017019

IUPAC—
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)O)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)O)c2)c(Cl)cn1.CC(C)Nc1cc(I)c(Cl)cn1.CC(C)Nc1cc(I)c(Cl)cn1.COC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1S(=O)(=O)c1ccc(C)cc1.COC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1S(=O)(=O)c1ccc(C)cc1.COC(=O)c1cc(O[B]O)cn1S(=O)(=O)c1ccc(C)cc1.Fc1cc(I)c(Cl)cn1.N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C21H22Cl2N4O2.2C21H22ClN3O4S.C13H13BNO6S.2C13H14ClN3O2.2C8H10ClIN2.C8H10ClNO.C5H2ClFIN/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;2*1-13(2)24-20-10-17(18(22)11-23-20)15-9-19(21(26)29-4)25(12-15)30(27,28)16-7-5-14(3)6-8-16;1-9-3-5-11(6-4-9)22(18,19)15-8-10(21-14-17)7-12(15)13(16)20-2;2*1-7(2)17-12-4-9(10(14)6-16-12)8-3-11(13(18)19)15-5-8;2*1-5(2)12-8-3-7(10)6(9)4-11-8;9-7-3-1-2-6(4-7)8(10)5-11;6-3-2-9-5(7)1-4(3)8/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);2*5-13H,1-4H3,(H,23,24);3-8,17H,1-2H3;2*3-7,15H,1-2H3,(H,16,17)(H,18,19);2*3-5H,1-2H3,(H,11,12);1-4,8,11H,5,10H2;1-2H/t19-;;;;;;;;8-;/m1.......1./s1
InChIKeyCVPGKONOMMKEQA-MDPORJGJSA-N
MW3232.95 g/mol
LogP30.73
Rot. Bonds38

About CID 161017019

CID 161017019 (PubChem CID 161017019) has the molecular formula C131H139BCl10FI3N23O21S3 and a molecular weight of 3232.95 g/mol.

Molecular Properties

Compound NameCID 161017019
PubChem CID161017019
Molecular FormulaC131H139BCl10FI3N23O21S3
Molecular Weight3232.95 g/mol
Exact Mass3226.38
IUPAC Name—
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)O)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)O)c2)c(Cl)cn1.CC(C)Nc1cc(I)c(Cl)cn1.CC(C)Nc1cc(I)c(Cl)cn1.COC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1S(=O)(=O)c1ccc(C)cc1.COC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1S(=O)(=O)c1ccc(C)cc1.COC(=O)c1cc(O[B]O)cn1S(=O)(=O)c1ccc(C)cc1.Fc1cc(I)c(Cl)cn1.N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C21H22Cl2N4O2.2C21H22ClN3O4S.C13H13BNO6S.2C13H14ClN3O2.2C8H10ClIN2.C8H10ClNO.C5H2ClFIN/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;2*1-13(2)24-20-10-17(18(22)11-23-20)15-9-19(21(26)29-4)25(12-15)30(27,28)16-7-5-14(3)6-8-16;1-9-3-5-11(6-4-9)22(18,19)15-8-10(21-14-17)7-12(15)13(16)20-2;2*1-7(2)17-12-4-9(10(14)6-16-12)8-3-11(13(18)19)15-5-8;2*1-5(2)12-8-3-7(10)6(9)4-11-8;9-7-3-1-2-6(4-7)8(10)5-11;6-3-2-9-5(7)1-4(3)8/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);2*5-13H,1-4H3,(H,23,24);3-8,17H,1-2H3;2*3-7,15H,1-2H3,(H,16,17)(H,18,19);2*3-5H,1-2H3,(H,11,12);1-4,8,11H,5,10H2;1-2H/t19-;;;;;;;;8-;/m1.......1./s1
InChIKeyCVPGKONOMMKEQA-MDPORJGJSA-N
XLogP30.73
TPSA630.45 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds38
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003232.95
LogP ≤ 530.73
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161017019?
The IUPAC name of CID 161017019 (CID 161017019) is not available.
What is the SMILES notation for CID 161017019?
The canonical SMILES for CID 161017019 is CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)O)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)O)c2)c(Cl)cn1.CC(C)Nc1cc(I)c(Cl)cn1.CC(C)Nc1cc(I)c(Cl)cn1.COC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1S(=O)(=O)c1ccc(C)cc1.COC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1S(=O)(=O)c1ccc(C)cc1.COC(=O)c1cc(O[B]O)cn1S(=O)(=O)c1ccc(C)cc1.Fc1cc(I)c(Cl)cn1.N[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of CID 161017019?
The InChIKey is CVPGKONOMMKEQA-MDPORJGJSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2.2C21H22ClN3O4S.C13H13BNO6S.2C13H14ClN3O2.2C8H10ClIN2.C8H10ClNO.C5H2ClFIN/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;2*1-13(2)24-20-10-17(18(22)11-23-20)15-9-19(21(26)29-4)25(12-15)30(27,28)16-7-5-14(3)6-8-16;1-9-3-5-11(6-4-9)22(18,19)15-8-10(21-14-17)7-12(15)13(16)20-2;2*1-7(2)17-12-4-9(10(14)6-16-12)8-3-11(13(18)19)15-5-8;2*1-5(2)12-8-3-7(10)6(9)4-11-8;9-7-3-1-2-6(4-7)8(10)5-11;6-3-2-9-5(7)1-4(3)8/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);2*5-13H,1-4H3,(H,23,24);3-8,17H,1-2H3;2*3-7,15H,1-2H3,(H,16,17)(H,18,19);2*3-5H,1-2H3,(H,11,12);1-4,8,11H,5,10H2;1-2H/t19-;;;;;;;;8-;/m1.......1./s1.
What are the key properties of CID 161017019?
CID 161017019 has a molecular weight of 3232.95 g/mol, XLogP of 30.73, 38 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161017019 is sourced from PubChem (CID 161017019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).