CID 157151325

C135H164B2Br2Cl3N25NaO20 — CID 157151325

IUPAC—
SMILESC.C.C.C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12.CC(C)(C)OC(=O)N[C@H](CNc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12.CON(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.Cc1[nH]nc2ccc(-c3cc(NC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12.Cc1[nH]nc2ccc(-c3cc(NC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)cnc3Cl)cc12.Cc1[nH]nc2ccc(B(O)O)cc12.Nc1cnc(Cl)c(Br)c1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H31ClN6O2.C28H26N6O.C21H24BrClN4O2.C18H25N3O4.C16H20N2O3.C8H9BN2O2.C5H4BrClN2.C4H6O4.C2H3BO2.4CH4.Na/c1-17-23-12-18(9-10-26(23)36-35-17)24-13-20(15-33-27(24)30)31-16-21(34-28(37)38-29(2,3)4)11-19-14-32-25-8-6-5-7-22(19)25;1-17-24-11-18(6-7-27(24)34-33-17)25-12-22(15-32-28(25)19-8-9-35-16-19)30-14-21(29)10-20-13-31-26-5-3-2-4-23(20)26;1-21(2,3)29-20(28)27-15(12-24-14-9-17(22)19(23)26-11-14)8-13-10-25-18-7-5-4-6-16(13)18;1-18(2,3)25-17(23)20-15(16(22)21(4)24-5)10-12-11-19-14-9-7-6-8-13(12)14;1-16(2,3)21-15(20)18-12(10-19)8-11-9-17-14-7-5-4-6-13(11)14;1-5-7-4-6(9(12)13)2-3-8(7)11-10-5;6-4-1-3(8)2-9-5(4)7;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;;/h5-10,12-15,21,31-32H,11,16H2,1-4H3,(H,34,37)(H,35,36);2-9,11-13,15-16,21,30-31H,10,14,29H2,1H3,(H,33,34);4-7,9-11,15,24-25H,8,12H2,1-3H3,(H,27,28);6-9,11,15,19H,10H2,1-5H3,(H,20,23);4-7,9-10,12,17H,8H2,1-3H3,(H,18,20);2-4,12-13H,1H3,(H,10,11);1-2H,8H2;1-2H3;1H3;4*1H4;/q;;;;;;;;-1;;;;;+1/t2*21-;2*15-;12-;;;;;;;;;/m00000........./s1
InChIKeyIGAMANMQRGQJIT-VZXIXCDWSA-N
MW2767.73 g/mol
LogP24.07
Rot. Bonds30

About CID 157151325

CID 157151325 (PubChem CID 157151325) has the molecular formula C135H164B2Br2Cl3N25NaO20 and a molecular weight of 2767.73 g/mol.

Molecular Properties

Compound NameCID 157151325
PubChem CID157151325
Molecular FormulaC135H164B2Br2Cl3N25NaO20
Molecular Weight2767.73 g/mol
Exact Mass2763.01
IUPAC Name—
SMILESC.C.C.C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12.CC(C)(C)OC(=O)N[C@H](CNc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12.CON(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.Cc1[nH]nc2ccc(-c3cc(NC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12.Cc1[nH]nc2ccc(-c3cc(NC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)cnc3Cl)cc12.Cc1[nH]nc2ccc(B(O)O)cc12.Nc1cnc(Cl)c(Br)c1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H31ClN6O2.C28H26N6O.C21H24BrClN4O2.C18H25N3O4.C16H20N2O3.C8H9BN2O2.C5H4BrClN2.C4H6O4.C2H3BO2.4CH4.Na/c1-17-23-12-18(9-10-26(23)36-35-17)24-13-20(15-33-27(24)30)31-16-21(34-28(37)38-29(2,3)4)11-19-14-32-25-8-6-5-7-22(19)25;1-17-24-11-18(6-7-27(24)34-33-17)25-12-22(15-32-28(25)19-8-9-35-16-19)30-14-21(29)10-20-13-31-26-5-3-2-4-23(20)26;1-21(2,3)29-20(28)27-15(12-24-14-9-17(22)19(23)26-11-14)8-13-10-25-18-7-5-4-6-16(13)18;1-18(2,3)25-17(23)20-15(16(22)21(4)24-5)10-12-11-19-14-9-7-6-8-13(12)14;1-16(2,3)21-15(20)18-12(10-19)8-11-9-17-14-7-5-4-6-13(11)14;1-5-7-4-6(9(12)13)2-3-8(7)11-10-5;6-4-1-3(8)2-9-5(4)7;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;;/h5-10,12-15,21,31-32H,11,16H2,1-4H3,(H,34,37)(H,35,36);2-9,11-13,15-16,21,30-31H,10,14,29H2,1H3,(H,33,34);4-7,9-11,15,24-25H,8,12H2,1-3H3,(H,27,28);6-9,11,15,19H,10H2,1-5H3,(H,20,23);4-7,9-10,12,17H,8H2,1-3H3,(H,18,20);2-4,12-13H,1H3,(H,10,11);1-2H,8H2;1-2H3;1H3;4*1H4;/q;;;;;;;;-1;;;;;+1/t2*21-;2*15-;12-;;;;;;;;;/m00000........./s1
InChIKeyIGAMANMQRGQJIT-VZXIXCDWSA-N
XLogP24.07
TPSA637.11 Ų
H-Bond Donors19
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002767.73
LogP ≤ 524.07
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157151325?
The IUPAC name of CID 157151325 (CID 157151325) is not available.
What is the SMILES notation for CID 157151325?
The canonical SMILES for CID 157151325 is C.C.C.C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12.CC(C)(C)OC(=O)N[C@H](CNc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12.CON(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.Cc1[nH]nc2ccc(-c3cc(NC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12.Cc1[nH]nc2ccc(-c3cc(NC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)cnc3Cl)cc12.Cc1[nH]nc2ccc(B(O)O)cc12.Nc1cnc(Cl)c(Br)c1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 157151325?
The InChIKey is IGAMANMQRGQJIT-VZXIXCDWSA-N. The full InChI is InChI=1S/C29H31ClN6O2.C28H26N6O.C21H24BrClN4O2.C18H25N3O4.C16H20N2O3.C8H9BN2O2.C5H4BrClN2.C4H6O4.C2H3BO2.4CH4.Na/c1-17-23-12-18(9-10-26(23)36-35-17)24-13-20(15-33-27(24)30)31-16-21(34-28(37)38-29(2,3)4)11-19-14-32-25-8-6-5-7-22(19)25;1-17-24-11-18(6-7-27(24)34-33-17)25-12-22(15-32-28(25)19-8-9-35-16-19)30-14-21(29)10-20-13-31-26-5-3-2-4-23(20)26;1-21(2,3)29-20(28)27-15(12-24-14-9-17(22)19(23)26-11-14)8-13-10-25-18-7-5-4-6-16(13)18;1-18(2,3)25-17(23)20-15(16(22)21(4)24-5)10-12-11-19-14-9-7-6-8-13(12)14;1-16(2,3)21-15(20)18-12(10-19)8-11-9-17-14-7-5-4-6-13(11)14;1-5-7-4-6(9(12)13)2-3-8(7)11-10-5;6-4-1-3(8)2-9-5(4)7;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;;/h5-10,12-15,21,31-32H,11,16H2,1-4H3,(H,34,37)(H,35,36);2-9,11-13,15-16,21,30-31H,10,14,29H2,1H3,(H,33,34);4-7,9-11,15,24-25H,8,12H2,1-3H3,(H,27,28);6-9,11,15,19H,10H2,1-5H3,(H,20,23);4-7,9-10,12,17H,8H2,1-3H3,(H,18,20);2-4,12-13H,1H3,(H,10,11);1-2H,8H2;1-2H3;1H3;4*1H4;/q;;;;;;;;-1;;;;;+1/t2*21-;2*15-;12-;;;;;;;;;/m00000........./s1.
What are the key properties of CID 157151325?
CID 157151325 has a molecular weight of 2767.73 g/mol, XLogP of 24.07, 30 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157151325 is sourced from PubChem (CID 157151325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).