CID 158313711

C119H146B2BrN22O14S — CID 158313711

IUPAC—
SMILESC.CB(O)O.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.[2H]CC.[2H]CC.[B]=NS
InChIInChI=1S/C28H31N5O3.C27H28BrN5O3.C27H29N5O3.C23H23N5O.C8H13NO2.2C2H6.CH5BO2.CH4.BHNS/c1-18-23(19-10-12-22(13-11-19)35-21-8-6-5-7-9-21)24-25(29)30-17-31-26(24)33(18)20-14-15-32(16-20)27(34)36-28(2,3)4;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-15-20(16-7-9-19(10-8-16)29-18-5-3-2-4-6-18)21-22(24)26-14-27-23(21)28(15)17-11-12-25-13-17;1-9(7-4-5-7)6-2-3-8(10)11;2*1-2;1-2(3)4;;1-2-3/h5-13,17,20H,14-16H2,1-4H3,(H2,29,30,31);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);2-3,7H,4-6H2,1H3,(H,10,11);2*1-2H3;3-4H,1H3;1H4;3H/b;;;;3-2+;;;;;/t20-;18-;19-;17-;;;;;;/m1111....../s1/i;;;;;2*1D;;;
InChIKeyOPKMSZVXXVCZTD-CJLPAGHNSA-N
MW2244.22 g/mol
LogP25.03
Rot. Bonds20

About CID 158313711

CID 158313711 (PubChem CID 158313711) has the molecular formula C119H146B2BrN22O14S and a molecular weight of 2244.22 g/mol.

Molecular Properties

Compound NameCID 158313711
PubChem CID158313711
Molecular FormulaC119H146B2BrN22O14S
Molecular Weight2244.22 g/mol
Exact Mass2242.06
IUPAC Name—
SMILESC.CB(O)O.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.[2H]CC.[2H]CC.[B]=NS
InChIInChI=1S/C28H31N5O3.C27H28BrN5O3.C27H29N5O3.C23H23N5O.C8H13NO2.2C2H6.CH5BO2.CH4.BHNS/c1-18-23(19-10-12-22(13-11-19)35-21-8-6-5-7-9-21)24-25(29)30-17-31-26(24)33(18)20-14-15-32(16-20)27(34)36-28(2,3)4;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-15-20(16-7-9-19(10-8-16)29-18-5-3-2-4-6-18)21-22(24)26-14-27-23(21)28(15)17-11-12-25-13-17;1-9(7-4-5-7)6-2-3-8(10)11;2*1-2;1-2(3)4;;1-2-3/h5-13,17,20H,14-16H2,1-4H3,(H2,29,30,31);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);2-3,7H,4-6H2,1H3,(H,10,11);2*1-2H3;3-4H,1H3;1H4;3H/b;;;;3-2+;;;;;/t20-;18-;19-;17-;;;;;;/m1111....../s1/i;;;;;2*1D;;;
InChIKeyOPKMSZVXXVCZTD-CJLPAGHNSA-N
XLogP25.03
TPSA457.85 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002244.22
LogP ≤ 525.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158313711?
The IUPAC name of CID 158313711 (CID 158313711) is not available.
What is the SMILES notation for CID 158313711?
The canonical SMILES for CID 158313711 is C.CB(O)O.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.[2H]CC.[2H]CC.[B]=NS.
What is the InChIKey of CID 158313711?
The InChIKey is OPKMSZVXXVCZTD-CJLPAGHNSA-N. The full InChI is InChI=1S/C28H31N5O3.C27H28BrN5O3.C27H29N5O3.C23H23N5O.C8H13NO2.2C2H6.CH5BO2.CH4.BHNS/c1-18-23(19-10-12-22(13-11-19)35-21-8-6-5-7-9-21)24-25(29)30-17-31-26(24)33(18)20-14-15-32(16-20)27(34)36-28(2,3)4;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-15-20(16-7-9-19(10-8-16)29-18-5-3-2-4-6-18)21-22(24)26-14-27-23(21)28(15)17-11-12-25-13-17;1-9(7-4-5-7)6-2-3-8(10)11;2*1-2;1-2(3)4;;1-2-3/h5-13,17,20H,14-16H2,1-4H3,(H2,29,30,31);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);2-3,7H,4-6H2,1H3,(H,10,11);2*1-2H3;3-4H,1H3;1H4;3H/b;;;;3-2+;;;;;/t20-;18-;19-;17-;;;;;;/m1111....../s1/i;;;;;2*1D;;;.
What are the key properties of CID 158313711?
CID 158313711 has a molecular weight of 2244.22 g/mol, XLogP of 25.03, 20 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158313711 is sourced from PubChem (CID 158313711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).