CID 143011919

C29H55F2N6O6S+ — CID 143011919

IUPAC—
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC(C)(C)C)C(C)(C)C)C(C)(C)C)[S+](C)(=O)O
InChIInChI=1S/C29H54F2N6O6S/c1-27(2,3)17-32-23(38)18(15-21(30)31)33-24(39)19-13-12-14-37(19)25(40)22(29(7,8)9)35-26(41)34-20(28(4,5)6)16-36(10)44(11,42)43/h18-22H,12-17H2,1-11H3,(H4-,32,33,34,35,38,39,41,42,43)/p+1/t18-,19-,20+,22+/m0/s1
InChIKeyISXZVSOBEXRAMK-ITTUMRLJSA-O
MW653.86 g/mol
LogP2.86
Rot. Bonds12

About CID 143011919

CID 143011919 (PubChem CID 143011919) has the molecular formula C29H55F2N6O6S+ and a molecular weight of 653.86 g/mol.

Molecular Properties

Compound NameCID 143011919
PubChem CID143011919
Molecular FormulaC29H55F2N6O6S+
Molecular Weight653.86 g/mol
Exact Mass653.39
IUPAC Name—
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC(C)(C)C)C(C)(C)C)C(C)(C)C)[S+](C)(=O)O
InChIInChI=1S/C29H54F2N6O6S/c1-27(2,3)17-32-23(38)18(15-21(30)31)33-24(39)19-13-12-14-37(19)25(40)22(29(7,8)9)35-26(41)34-20(28(4,5)6)16-36(10)44(11,42)43/h18-22H,12-17H2,1-11H3,(H4-,32,33,34,35,38,39,41,42,43)/p+1/t18-,19-,20+,22+/m0/s1
InChIKeyISXZVSOBEXRAMK-ITTUMRLJSA-O
XLogP2.86
TPSA160.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.86
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 143011919?
The IUPAC name of CID 143011919 (CID 143011919) is not available.
What is the SMILES notation for CID 143011919?
The canonical SMILES for CID 143011919 is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC(C)(C)C)C(C)(C)C)C(C)(C)C)[S+](C)(=O)O.
What is the InChIKey of CID 143011919?
The InChIKey is ISXZVSOBEXRAMK-ITTUMRLJSA-O. The full InChI is InChI=1S/C29H54F2N6O6S/c1-27(2,3)17-32-23(38)18(15-21(30)31)33-24(39)19-13-12-14-37(19)25(40)22(29(7,8)9)35-26(41)34-20(28(4,5)6)16-36(10)44(11,42)43/h18-22H,12-17H2,1-11H3,(H4-,32,33,34,35,38,39,41,42,43)/p+1/t18-,19-,20+,22+/m0/s1.
What are the key properties of CID 143011919?
CID 143011919 has a molecular weight of 653.86 g/mol, XLogP of 2.86, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143011919 is sourced from PubChem (CID 143011919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).