CID 164968982

C76H107BN14NaO5S3 — CID 164968982

IUPAC—
SMILESC.C.C.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCCN4C)nc3c2)cnc1N.C[C@H]1CCC(c2ccc3sc(C4CCCN4C)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCCN4C)nc3c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C27H34N6O2S.C18H25N3S.C18H23N3S.C10H12N2O3.3CH4.B.Na.H/c1-4-17-12-19(14-29-24(17)28)30-25(34)27(35)33-15-16(2)7-9-21(33)18-8-10-23-20(13-18)31-26(36-23)22-6-5-11-32(22)3;2*1-12-5-7-14(19-11-12)13-6-8-17-15(10-13)20-18(22-17)16-4-3-9-21(16)2;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;;;;/h8,10,12-14,16,21-22H,4-7,9,11,15H2,1-3H3,(H2,28,29)(H,30,34);6,8,10,12,14,16,19H,3-5,7,9,11H2,1-2H3;6,8,10,12,16H,3-5,7,9,11H2,1-2H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);3*1H4;;;/q;;;;;;;;+1;-1/t16-,21+,22-;12-,14+,16?;12-,16?;;;;;;;/m000......./s1
InChIKeyWNBYTNQUPOATHJ-UHEXVKOUSA-N
MW1426.79 g/mol
LogP12.01
Rot. Bonds12

About CID 164968982

CID 164968982 (PubChem CID 164968982) has the molecular formula C76H107BN14NaO5S3 and a molecular weight of 1426.79 g/mol.

Molecular Properties

Compound NameCID 164968982
PubChem CID164968982
Molecular FormulaC76H107BN14NaO5S3
Molecular Weight1426.79 g/mol
Exact Mass1425.77
IUPAC Name—
SMILESC.C.C.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCCN4C)nc3c2)cnc1N.C[C@H]1CCC(c2ccc3sc(C4CCCN4C)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCCN4C)nc3c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C27H34N6O2S.C18H25N3S.C18H23N3S.C10H12N2O3.3CH4.B.Na.H/c1-4-17-12-19(14-29-24(17)28)30-25(34)27(35)33-15-16(2)7-9-21(33)18-8-10-23-20(13-18)31-26(36-23)22-6-5-11-32(22)3;2*1-12-5-7-14(19-11-12)13-6-8-17-15(10-13)20-18(22-17)16-4-3-9-21(16)2;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;;;;/h8,10,12-14,16,21-22H,4-7,9,11,15H2,1-3H3,(H2,28,29)(H,30,34);6,8,10,12,14,16,19H,3-5,7,9,11H2,1-2H3;6,8,10,12,16H,3-5,7,9,11H2,1-2H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);3*1H4;;;/q;;;;;;;;+1;-1/t16-,21+,22-;12-,14+,16?;12-,16?;;;;;;;/m000......./s1
InChIKeyWNBYTNQUPOATHJ-UHEXVKOUSA-N
XLogP12.01
TPSA254.38 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.79
LogP ≤ 512.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164968982?
The IUPAC name of CID 164968982 (CID 164968982) is not available.
What is the SMILES notation for CID 164968982?
The canonical SMILES for CID 164968982 is C.C.C.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCCN4C)nc3c2)cnc1N.C[C@H]1CCC(c2ccc3sc(C4CCCN4C)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCCN4C)nc3c2)NC1.[B].[H-].[Na+].
What is the InChIKey of CID 164968982?
The InChIKey is WNBYTNQUPOATHJ-UHEXVKOUSA-N. The full InChI is InChI=1S/C27H34N6O2S.C18H25N3S.C18H23N3S.C10H12N2O3.3CH4.B.Na.H/c1-4-17-12-19(14-29-24(17)28)30-25(34)27(35)33-15-16(2)7-9-21(33)18-8-10-23-20(13-18)31-26(36-23)22-6-5-11-32(22)3;2*1-12-5-7-14(19-11-12)13-6-8-17-15(10-13)20-18(22-17)16-4-3-9-21(16)2;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;;;;/h8,10,12-14,16,21-22H,4-7,9,11,15H2,1-3H3,(H2,28,29)(H,30,34);6,8,10,12,14,16,19H,3-5,7,9,11H2,1-2H3;6,8,10,12,16H,3-5,7,9,11H2,1-2H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);3*1H4;;;/q;;;;;;;;+1;-1/t16-,21+,22-;12-,14+,16?;12-,16?;;;;;;;/m000......./s1.
What are the key properties of CID 164968982?
CID 164968982 has a molecular weight of 1426.79 g/mol, XLogP of 12.01, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164968982 is sourced from PubChem (CID 164968982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).