CID 157051948

C67H61F3N17NaO10 — CID 157051948

IUPAC—
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C#N)c1.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C(=O)O)c1.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C(N)=O)c1.CO.O.[Na+].[O-]O
InChIInChI=1S/C22H19FN6O2.C22H17FN6O.C22H18FN5O3.CH4O.Na.H2O2.H2O/c1-2-18(13-7-8-26-19(9-13)21(24)30)28-22(31)17-10-25-12-20-16(17)11-27-29(20)15-5-3-14(23)4-6-15;1-2-20(14-7-8-26-16(9-14)10-24)28-22(30)19-11-25-13-21-18(19)12-27-29(21)17-5-3-15(23)4-6-17;1-2-18(13-7-8-25-19(9-13)22(30)31)27-21(29)17-10-24-12-20-16(17)11-26-28(20)15-5-3-14(23)4-6-15;1-2;;1-2;/h3-12,18H,2H2,1H3,(H2,24,30)(H,28,31);3-9,11-13,20H,2H2,1H3,(H,28,30);3-12,18H,2H2,1H3,(H,27,29)(H,30,31);2H,1H3;;1-2H;1H2/q;;;;+1;;/p-1/t18-;20-;18-;;;;/m000..../s1
InChIKeyKLNGJMCCGKDWGJ-VZFNZSABSA-M
MW1344.32 g/mol
LogP4.78
Rot. Bonds17

About CID 157051948

CID 157051948 (PubChem CID 157051948) has the molecular formula C67H61F3N17NaO10 and a molecular weight of 1344.32 g/mol.

Molecular Properties

Compound NameCID 157051948
PubChem CID157051948
Molecular FormulaC67H61F3N17NaO10
Molecular Weight1344.32 g/mol
Exact Mass1343.46
IUPAC Name—
SMILESCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C#N)c1.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C(=O)O)c1.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C(N)=O)c1.CO.O.[Na+].[O-]O
InChIInChI=1S/C22H19FN6O2.C22H17FN6O.C22H18FN5O3.CH4O.Na.H2O2.H2O/c1-2-18(13-7-8-26-19(9-13)21(24)30)28-22(31)17-10-25-12-20-16(17)11-27-29(20)15-5-3-14(23)4-6-15;1-2-20(14-7-8-26-16(9-14)10-24)28-22(30)19-11-25-13-21-18(19)12-27-29(21)17-5-3-15(23)4-6-17;1-2-18(13-7-8-25-19(9-13)22(30)31)27-21(29)17-10-24-12-20-16(17)11-26-28(20)15-5-3-14(23)4-6-15;1-2;;1-2;/h3-12,18H,2H2,1H3,(H2,24,30)(H,28,31);3-9,11-13,20H,2H2,1H3,(H,28,30);3-12,18H,2H2,1H3,(H,27,29)(H,30,31);2H,1H3;;1-2H;1H2/q;;;;+1;;/p-1/t18-;20-;18-;;;;/m000..../s1
InChIKeyKLNGJMCCGKDWGJ-VZFNZSABSA-M
XLogP4.78
TPSA417.30 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.32
LogP ≤ 54.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157051948?
The IUPAC name of CID 157051948 (CID 157051948) is not available.
What is the SMILES notation for CID 157051948?
The canonical SMILES for CID 157051948 is CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C#N)c1.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C(=O)O)c1.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(C(N)=O)c1.CO.O.[Na+].[O-]O.
What is the InChIKey of CID 157051948?
The InChIKey is KLNGJMCCGKDWGJ-VZFNZSABSA-M. The full InChI is InChI=1S/C22H19FN6O2.C22H17FN6O.C22H18FN5O3.CH4O.Na.H2O2.H2O/c1-2-18(13-7-8-26-19(9-13)21(24)30)28-22(31)17-10-25-12-20-16(17)11-27-29(20)15-5-3-14(23)4-6-15;1-2-20(14-7-8-26-16(9-14)10-24)28-22(30)19-11-25-13-21-18(19)12-27-29(21)17-5-3-15(23)4-6-17;1-2-18(13-7-8-25-19(9-13)22(30)31)27-21(29)17-10-24-12-20-16(17)11-26-28(20)15-5-3-14(23)4-6-15;1-2;;1-2;/h3-12,18H,2H2,1H3,(H2,24,30)(H,28,31);3-9,11-13,20H,2H2,1H3,(H,28,30);3-12,18H,2H2,1H3,(H,27,29)(H,30,31);2H,1H3;;1-2H;1H2/q;;;;+1;;/p-1/t18-;20-;18-;;;;/m000..../s1.
What are the key properties of CID 157051948?
CID 157051948 has a molecular weight of 1344.32 g/mol, XLogP of 4.78, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157051948 is sourced from PubChem (CID 157051948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).