CID 88981298

C28H40BFN6O5S2 — CID 88981298

IUPAC—
SMILES[H]/N=C(\N)C1=CCC(CNC(=O)[C@@H]2C[C@@H](OCc3ccc([B])cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)S1
InChIInChI=1S/C28H40BFN6O5S2/c1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32/h5-6,9,11,17,20-21,23-24,33,35H,2-4,7-8,10,12-16H2,1H3,(H3,31,32)(H,34,37)/t17-,20-,21?,23-,24+/m1/s1
InChIKeyQZGACLSBKJZTFM-BNQHSSNYSA-N
MW634.61 g/mol
LogP0.24
Rot. Bonds13

About CID 88981298

CID 88981298 (PubChem CID 88981298) has the molecular formula C28H40BFN6O5S2 and a molecular weight of 634.61 g/mol.

Molecular Properties

Compound NameCID 88981298
PubChem CID88981298
Molecular FormulaC28H40BFN6O5S2
Molecular Weight634.61 g/mol
Exact Mass634.26
IUPAC Name—
SMILES[H]/N=C(\N)C1=CCC(CNC(=O)[C@@H]2C[C@@H](OCc3ccc([B])cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)S1
InChIInChI=1S/C28H40BFN6O5S2/c1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32/h5-6,9,11,17,20-21,23-24,33,35H,2-4,7-8,10,12-16H2,1H3,(H3,31,32)(H,34,37)/t17-,20-,21?,23-,24+/m1/s1
InChIKeyQZGACLSBKJZTFM-BNQHSSNYSA-N
XLogP0.24
TPSA166.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.61
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88981298?
The IUPAC name of CID 88981298 (CID 88981298) is not available.
What is the SMILES notation for CID 88981298?
The canonical SMILES for CID 88981298 is [H]/N=C(\N)C1=CCC(CNC(=O)[C@@H]2C[C@@H](OCc3ccc([B])cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)S1.
What is the InChIKey of CID 88981298?
The InChIKey is QZGACLSBKJZTFM-BNQHSSNYSA-N. The full InChI is InChI=1S/C28H40BFN6O5S2/c1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32/h5-6,9,11,17,20-21,23-24,33,35H,2-4,7-8,10,12-16H2,1H3,(H3,31,32)(H,34,37)/t17-,20-,21?,23-,24+/m1/s1.
What are the key properties of CID 88981298?
CID 88981298 has a molecular weight of 634.61 g/mol, XLogP of 0.24, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88981298 is sourced from PubChem (CID 88981298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).